[(1S,2R,5S)-2-[(4'R,7'aS)-7'a-methyl-4'-(methylsulfonyloxymethyl)spiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexyl] acetate;bis((1S,3S,4R)-4-[(4S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol);(1S,3S,4R)-4-[(4'R,7'aS)-4'-(aminomethyl)-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-4-methylcyclohexane-1,3-diol;(4R,7aS)-4-(aminomethyl)-5-[(1R,2S,4S)-2,4-dihydroxy-1-methylcyclohexyl]-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one;[(1S,2R,5S)-2-[(4'R,7'aS)-4'-(azidomethyl)-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexyl] acetate;acetic acid;[(1S,2R,5S)-2-[(4'R,7'aS)-4'-(hydroxymethyl)-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexyl] acetate

C163H287N7O32SSi3 — CID 160926472

IUPAC[(1S,2R,5S)-2-[(4'R,7'aS)-7'a-methyl-4'-(methylsulfonyloxymethyl)spiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexyl] acetate;bis((1S,3S,4R)-4-[(4S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol);(1S,3S,4R)-4-[(4'R,7'aS)-4'-(aminomethyl)-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-4-methylcyclohexane-1,3-diol;(4R,7aS)-4-(aminomethyl)-5-[(1R,2S,4S)-2,4-dihydroxy-1-methylcyclohexyl]-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one;[(1S,2R,5S)-2-[(4'R,7'aS)-4'-(azidomethyl)-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexyl] acetate;acetic acid;[(1S,2R,5S)-2-[(4'R,7'aS)-4'-(hydroxymethyl)-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexyl] acetate
SMILESC=C1CCC2[C@H](CN)C([C@@]3(C)CC[C@H](O)C[C@@H]3O)CC[C@]12C.C=C1CCC2[C@H](CN)C([C@@]3(C)CC[C@H](O)C[C@@H]3O)CC[C@]12C.CC(=O)O.CC(=O)O[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]1(C)C1CC[C@@]2(C)C(CCC23OCCO3)[C@@H]1CN=[N+]=[N-].CC(=O)O[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]1(C)C1CC[C@@]2(C)C(CCC23OCCO3)[C@@H]1CO.CC(=O)O[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]1(C)C1CC[C@@]2(C)C(CCC23OCCO3)[C@@H]1COS(C)(=O)=O.C[C@]12CCC([C@@]3(C)CC[C@H](O)C[C@@H]3O)[C@@H](CN)C1CCC21OCCO1.C[C@]12CCC([C@@]3(C)CC[C@H](O)C[C@@H]3O)[C@@H](CN)C1CCC2=O
InChIInChI=1S/C29H52O8SSi.C28H49N3O5Si.C28H50O6Si.C20H35NO4.2C19H33NO2.C18H31NO3.C2H4O2/c1-20(30)36-25-18-21(37-39(8,9)26(2,3)4)10-13-27(25,5)23-11-14-28(6)24(22(23)19-35-38(7,31)32)12-15-29(28)33-16-17-34-29;1-19(32)35-24-17-20(36-37(7,8)25(2,3)4)9-12-26(24,5)22-10-13-27(6)23(21(22)18-30-31-29)11-14-28(27)33-15-16-34-28;1-19(30)33-24-17-20(34-35(7,8)25(2,3)4)9-12-26(24,5)22-10-13-27(6)23(21(22)18-29)11-14-28(27)31-15-16-32-28;1-18(6-3-13(22)11-17(18)23)15-4-7-19(2)16(14(15)12-21)5-8-20(19)24-9-10-25-20;2*1-12-4-5-15-14(11-20)16(7-9-18(12,15)2)19(3)8-6-13(21)10-17(19)22;1-17-8-6-14(12(10-19)13(17)3-4-15(17)21)18(2)7-5-11(20)9-16(18)22;1-2(3)4/h21-25H,10-19H2,1-9H3;20-24H,9-18H2,1-8H3;20-24,29H,9-18H2,1-8H3;13-17,22-23H,3-12,21H2,1-2H3;2*13-17,21-22H,1,4-11,20H2,2-3H3;11-14,16,20,22H,3-10,19H2,1-2H3;1H3,(H,3,4)/t21-,22+,23?,24?,25-,27+,28-;2*20-,21+,22?,23?,24-,26+,27-;13-,14+,15?,16?,17-,18+,19-;2*13-,14-,15?,16?,17-,18+,19+;11-,12-,13?,14?,16-,17-,18+;/m0000000./s1
InChIKeyUHBAMRWVHFRIFT-YQGLQCOWSA-N
MW2973.43 g/mol
LogP28.05
Rot. Bonds26

About [(1S,2R,5S)-2-[(4'R,7'aS)-7'a-methyl-4'-(methylsulfonyloxymethyl)spiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexyl] acetate;bis((1S,3S,4R)-4-[(4S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol);(1S,3S,4R)-4-[(4'R,7'aS)-4'-(aminomethyl)-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-4-methylcyclohexane-1,3-diol;(4R,7aS)-4-(aminomethyl)-5-[(1R,2S,4S)-2,4-dihydroxy-1-methylcyclohexyl]-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one;[(1S,2R,5S)-2-[(4'R,7'aS)-4'-(azidomethyl)-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexyl] acetate;acetic acid;[(1S,2R,5S)-2-[(4'R,7'aS)-4'-(hydroxymethyl)-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexyl] acetate

[(1S,2R,5S)-2-[(4'R,7'aS)-7'a-methyl-4'-(methylsulfonyloxymethyl)spiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexyl] acetate;bis((1S,3S,4R)-4-[(4S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol);(1S,3S,4R)-4-[(4'R,7'aS)-4'-(aminomethyl)-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-4-methylcyclohexane-1,3-diol;(4R,7aS)-4-(aminomethyl)-5-[(1R,2S,4S)-2,4-dihydroxy-1-methylcyclohexyl]-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one;[(1S,2R,5S)-2-[(4'R,7'aS)-4'-(azidomethyl)-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexyl] acetate;acetic acid;[(1S,2R,5S)-2-[(4'R,7'aS)-4'-(hydroxymethyl)-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexyl] acetate (PubChem CID 160926472) has the molecular formula C163H287N7O32SSi3 and a molecular weight of 2973.43 g/mol. Its IUPAC name is [(1S,2R,5S)-2-[(4'R,7'aS)-7'a-methyl-4'-(methylsulfonyloxymethyl)spiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexyl] acetate;bis((1S,3S,4R)-4-[(4S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol);(1S,3S,4R)-4-[(4'R,7'aS)-4'-(aminomethyl)-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-4-methylcyclohexane-1,3-diol;(4R,7aS)-4-(aminomethyl)-5-[(1R,2S,4S)-2,4-dihydroxy-1-methylcyclohexyl]-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one;[(1S,2R,5S)-2-[(4'R,7'aS)-4'-(azidomethyl)-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexyl] acetate;acetic acid;[(1S,2R,5S)-2-[(4'R,7'aS)-4'-(hydroxymethyl)-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexyl] acetate.

Molecular Properties

Compound Name[(1S,2R,5S)-2-[(4'R,7'aS)-7'a-methyl-4'-(methylsulfonyloxymethyl)spiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexyl] acetate;bis((1S,3S,4R)-4-[(4S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol);(1S,3S,4R)-4-[(4'R,7'aS)-4'-(aminomethyl)-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-4-methylcyclohexane-1,3-diol;(4R,7aS)-4-(aminomethyl)-5-[(1R,2S,4S)-2,4-dihydroxy-1-methylcyclohexyl]-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one;[(1S,2R,5S)-2-[(4'R,7'aS)-4'-(azidomethyl)-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexyl] acetate;acetic acid;[(1S,2R,5S)-2-[(4'R,7'aS)-4'-(hydroxymethyl)-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexyl] acetate
PubChem CID160926472
Molecular FormulaC163H287N7O32SSi3
Molecular Weight2973.43 g/mol
Exact Mass2971.01
IUPAC Name[(1S,2R,5S)-2-[(4'R,7'aS)-7'a-methyl-4'-(methylsulfonyloxymethyl)spiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexyl] acetate;bis((1S,3S,4R)-4-[(4S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol);(1S,3S,4R)-4-[(4'R,7'aS)-4'-(aminomethyl)-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-4-methylcyclohexane-1,3-diol;(4R,7aS)-4-(aminomethyl)-5-[(1R,2S,4S)-2,4-dihydroxy-1-methylcyclohexyl]-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one;[(1S,2R,5S)-2-[(4'R,7'aS)-4'-(azidomethyl)-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexyl] acetate;acetic acid;[(1S,2R,5S)-2-[(4'R,7'aS)-4'-(hydroxymethyl)-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexyl] acetate
SMILESC=C1CCC2[C@H](CN)C([C@@]3(C)CC[C@H](O)C[C@@H]3O)CC[C@]12C.C=C1CCC2[C@H](CN)C([C@@]3(C)CC[C@H](O)C[C@@H]3O)CC[C@]12C.CC(=O)O.CC(=O)O[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]1(C)C1CC[C@@]2(C)C(CCC23OCCO3)[C@@H]1CN=[N+]=[N-].CC(=O)O[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]1(C)C1CC[C@@]2(C)C(CCC23OCCO3)[C@@H]1CO.CC(=O)O[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]1(C)C1CC[C@@]2(C)C(CCC23OCCO3)[C@@H]1COS(C)(=O)=O.C[C@]12CCC([C@@]3(C)CC[C@H](O)C[C@@H]3O)[C@@H](CN)C1CCC21OCCO1.C[C@]12CCC([C@@]3(C)CC[C@H](O)C[C@@H]3O)[C@@H](CN)C1CCC2=O
InChIInChI=1S/C29H52O8SSi.C28H49N3O5Si.C28H50O6Si.C20H35NO4.2C19H33NO2.C18H31NO3.C2H4O2/c1-20(30)36-25-18-21(37-39(8,9)26(2,3)4)10-13-27(25,5)23-11-14-28(6)24(22(23)19-35-38(7,31)32)12-15-29(28)33-16-17-34-29;1-19(32)35-24-17-20(36-37(7,8)25(2,3)4)9-12-26(24,5)22-10-13-27(6)23(21(22)18-30-31-29)11-14-28(27)33-15-16-34-28;1-19(30)33-24-17-20(34-35(7,8)25(2,3)4)9-12-26(24,5)22-10-13-27(6)23(21(22)18-29)11-14-28(27)31-15-16-32-28;1-18(6-3-13(22)11-17(18)23)15-4-7-19(2)16(14(15)12-21)5-8-20(19)24-9-10-25-20;2*1-12-4-5-15-14(11-20)16(7-9-18(12,15)2)19(3)8-6-13(21)10-17(19)22;1-17-8-6-14(12(10-19)13(17)3-4-15(17)21)18(2)7-5-11(20)9-16(18)22;1-2(3)4/h21-25H,10-19H2,1-9H3;20-24H,9-18H2,1-8H3;20-24,29H,9-18H2,1-8H3;13-17,22-23H,3-12,21H2,1-2H3;2*13-17,21-22H,1,4-11,20H2,2-3H3;11-14,16,20,22H,3-10,19H2,1-2H3;1H3,(H,3,4)/t21-,22+,23?,24?,25-,27+,28-;2*20-,21+,22?,23?,24-,26+,27-;13-,14+,15?,16?,17-,18+,19-;2*13-,14-,15?,16?,17-,18+,19+;11-,12-,13?,14?,16-,17-,18+;/m0000000./s1
InChIKeyUHBAMRWVHFRIFT-YQGLQCOWSA-N
XLogP28.05
TPSA613.08 Ų
H-Bond Donors14
H-Bond Acceptors36
Rotatable Bonds26
Heavy Atoms206
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002973.43
LogP ≤ 528.05
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1036

Analyze [(1S,2R,5S)-2-[(4'R,7'aS)-7'a-methyl-4'-(methylsulfonyloxymethyl)spiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexyl] acetate;bis((1S,3S,4R)-4-[(4S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol);(1S,3S,4R)-4-[(4'R,7'aS)-4'-(aminomethyl)-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-4-methylcyclohexane-1,3-diol;(4R,7aS)-4-(aminomethyl)-5-[(1R,2S,4S)-2,4-dihydroxy-1-methylcyclohexyl]-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one;[(1S,2R,5S)-2-[(4'R,7'aS)-4'-(azidomethyl)-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexyl] acetate;acetic acid;[(1S,2R,5S)-2-[(4'R,7'aS)-4'-(hydroxymethyl)-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexyl] acetate with MolForge

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Related Compounds

(1S,3S,4R)-4-[(3aS,4R,5S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(aminomethyl)-4-methylcyclohexan-1-ol;[(1S,2R,5S)-2-[(3aS,4R,5S,7aS)-4-(azidomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methyl methanesulfonate;(3aS,6S,7R,7aS)-7-(azidomethyl)-6-[(1R,2S,4S)-2-(azidomethyl)-1,4-dimethylcyclohexyl]-3a-methyl-3-methylidene-2,4,5,6,7,7a-hexahydro-1H-indene;[(1S,2R,5S)-2-[(3aS,4R,5S,7aS)-4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methanol;acetic acid
CID 162136167
[(1S,2R,5S)-2-[(4R,7aS)-7a-methyl-1-methylidene-4-(methylsulfonyloxymethyl)-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methyl acetate;(1S,3S,4R)-4-[(4R,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol;[(1S,2R,5S)-2-[(4R,7aS)-4-(azidomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methyl acetate
CID 123918289
bis((1S,3S,4R)-4-[(4S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol);(4R,7aS)-4-(aminomethyl)-5-[(1R,2S,4S)-2,4-dihydroxy-1-methylcyclohexyl]-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one;acetic acid
CID 160553347
[(4'R,7'aS)-5'-[(1R,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-1-methylcyclohexyl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-yl] acetate
CID 70643533
[(1S,2R,5S)-2-[(4'R,7'aS)-7'a-methyl-4'-(methylsulfonyloxymethyl)spiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-2,5-dimethylcyclohexyl] acetate
CID 58103742
[(1S,2R,5S)-2-[(4R,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methyl acetate;[(1S,2R,5S)-2-[(4R,7aS)-4-(azidomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methyl acetate;N-[[(4R,7aS)-5-[(1R,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl]methanesulfonamide;[(1S,2R,5S)-2-[(4R,7aS)-4-(methanesulfonamidomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methyl acetate;methane
CID 160991646
(1S,2R,5S)-2-[(4R,7aS)-4-(azidomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-5-hydroxy-2-methylcyclohexane-1-carbaldehyde
CID 173483399
[(3'aS,4'R,5'S,7'aS)-5'-[(1R,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylcyclohexyl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-yl]methanol
CID 90423477
[(4R,7aS)-5-[(1R,2S,4S)-2-(azidomethyl)-1,4-dimethylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl acetate;[(4R,7aS)-5-[(1R,2S,4S)-1,4-dimethyl-2-(methylsulfonyloxymethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl acetate
CID 123532568
(1S,3S,4S)-4-[(3aS,4R,5S,7aS)-7a-methyl-1-methylidene-4-(pyrazol-1-ylmethyl)-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-ethyl-4-methylcyclohexan-1-ol;[(3aS,4R,5S,7aS)-5-[(1R,2S,4S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,4-dimethylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methanol;[(3aS,4R,5S,7aS)-5-[(1R,2S,4S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,4-dimethylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl methanesulfonate;1-[[(3aS,4R,5S,7aS)-5-[(1S,2S,4S)-2-ethyl-1,4-dimethylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl]pyrazole;[(1S,2R,5S)-2-[(3aS,4R,5S,7aS)-4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methanol
CID 158009372
[(7aS)-5-[(1R,2S,4S)-2,4-dihydroxy-1-methylcyclohexyl]-7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl] acetate;(1S,3S,4R)-4-[(4S,7aS)-4-hydroxy-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol
CID 159347701
(4'R,7'aS)-5'-[(1S,2R,4S)-2-[(Z)-3-(dimethylamino)prop-1-enyl]-1,4-dimethylcyclohexyl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-ol;[(7'aS)-5'-[(1S,2R,4S)-2-[(Z)-3-(dimethylamino)prop-1-enyl]-1,4-dimethylcyclohexyl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-yl] acetate;(4R,7aS)-5-[(1S,2R,4S)-2-[(Z)-3-(dimethylamino)prop-1-enyl]-4-hydroxy-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol;(4R,7aS)-5-[(1S,2R,4S)-2-[(Z)-3-(dimethylamino)prop-1-enyl]-4-hydroxy-1-methylcyclohexyl]-4-hydroxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one;[(7'aS)-5'-[(1R,2S,4S)-2-formyl-1,4-dimethylcyclohexyl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-yl] acetate
CID 159774842

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5S)-2-[(4'R,7'aS)-7'a-methyl-4'-(methylsulfonyloxymethyl)spiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexyl] acetate;bis((1S,3S,4R)-4-[(4S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol);(1S,3S,4R)-4-[(4'R,7'aS)-4'-(aminomethyl)-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-4-methylcyclohexane-1,3-diol;(4R,7aS)-4-(aminomethyl)-5-[(1R,2S,4S)-2,4-dihydroxy-1-methylcyclohexyl]-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one;[(1S,2R,5S)-2-[(4'R,7'aS)-4'-(azidomethyl)-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexyl] acetate;acetic acid;[(1S,2R,5S)-2-[(4'R,7'aS)-4'-(hydroxymethyl)-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexyl] acetate?
The IUPAC name of [(1S,2R,5S)-2-[(4'R,7'aS)-7'a-methyl-4'-(methylsulfonyloxymethyl)spiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexyl] acetate;bis((1S,3S,4R)-4-[(4S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol);(1S,3S,4R)-4-[(4'R,7'aS)-4'-(aminomethyl)-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-4-methylcyclohexane-1,3-diol;(4R,7aS)-4-(aminomethyl)-5-[(1R,2S,4S)-2,4-dihydroxy-1-methylcyclohexyl]-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one;[(1S,2R,5S)-2-[(4'R,7'aS)-4'-(azidomethyl)-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexyl] acetate;acetic acid;[(1S,2R,5S)-2-[(4'R,7'aS)-4'-(hydroxymethyl)-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexyl] acetate (CID 160926472) is [(1S,2R,5S)-2-[(4'R,7'aS)-7'a-methyl-4'-(methylsulfonyloxymethyl)spiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexyl] acetate;bis((1S,3S,4R)-4-[(4S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol);(1S,3S,4R)-4-[(4'R,7'aS)-4'-(aminomethyl)-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-4-methylcyclohexane-1,3-diol;(4R,7aS)-4-(aminomethyl)-5-[(1R,2S,4S)-2,4-dihydroxy-1-methylcyclohexyl]-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one;[(1S,2R,5S)-2-[(4'R,7'aS)-4'-(azidomethyl)-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexyl] acetate;acetic acid;[(1S,2R,5S)-2-[(4'R,7'aS)-4'-(hydroxymethyl)-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexyl] acetate.
What is the SMILES notation for [(1S,2R,5S)-2-[(4'R,7'aS)-7'a-methyl-4'-(methylsulfonyloxymethyl)spiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexyl] acetate;bis((1S,3S,4R)-4-[(4S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol);(1S,3S,4R)-4-[(4'R,7'aS)-4'-(aminomethyl)-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-4-methylcyclohexane-1,3-diol;(4R,7aS)-4-(aminomethyl)-5-[(1R,2S,4S)-2,4-dihydroxy-1-methylcyclohexyl]-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one;[(1S,2R,5S)-2-[(4'R,7'aS)-4'-(azidomethyl)-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexyl] acetate;acetic acid;[(1S,2R,5S)-2-[(4'R,7'aS)-4'-(hydroxymethyl)-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexyl] acetate?
The canonical SMILES for [(1S,2R,5S)-2-[(4'R,7'aS)-7'a-methyl-4'-(methylsulfonyloxymethyl)spiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexyl] acetate;bis((1S,3S,4R)-4-[(4S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol);(1S,3S,4R)-4-[(4'R,7'aS)-4'-(aminomethyl)-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-4-methylcyclohexane-1,3-diol;(4R,7aS)-4-(aminomethyl)-5-[(1R,2S,4S)-2,4-dihydroxy-1-methylcyclohexyl]-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one;[(1S,2R,5S)-2-[(4'R,7'aS)-4'-(azidomethyl)-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexyl] acetate;acetic acid;[(1S,2R,5S)-2-[(4'R,7'aS)-4'-(hydroxymethyl)-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexyl] acetate is C=C1CCC2[C@H](CN)C([C@@]3(C)CC[C@H](O)C[C@@H]3O)CC[C@]12C.C=C1CCC2[C@H](CN)C([C@@]3(C)CC[C@H](O)C[C@@H]3O)CC[C@]12C.CC(=O)O.CC(=O)O[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]1(C)C1CC[C@@]2(C)C(CCC23OCCO3)[C@@H]1CN=[N+]=[N-].CC(=O)O[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]1(C)C1CC[C@@]2(C)C(CCC23OCCO3)[C@@H]1CO.CC(=O)O[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]1(C)C1CC[C@@]2(C)C(CCC23OCCO3)[C@@H]1COS(C)(=O)=O.C[C@]12CCC([C@@]3(C)CC[C@H](O)C[C@@H]3O)[C@@H](CN)C1CCC21OCCO1.C[C@]12CCC([C@@]3(C)CC[C@H](O)C[C@@H]3O)[C@@H](CN)C1CCC2=O.
What is the InChIKey of [(1S,2R,5S)-2-[(4'R,7'aS)-7'a-methyl-4'-(methylsulfonyloxymethyl)spiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexyl] acetate;bis((1S,3S,4R)-4-[(4S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol);(1S,3S,4R)-4-[(4'R,7'aS)-4'-(aminomethyl)-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-4-methylcyclohexane-1,3-diol;(4R,7aS)-4-(aminomethyl)-5-[(1R,2S,4S)-2,4-dihydroxy-1-methylcyclohexyl]-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one;[(1S,2R,5S)-2-[(4'R,7'aS)-4'-(azidomethyl)-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexyl] acetate;acetic acid;[(1S,2R,5S)-2-[(4'R,7'aS)-4'-(hydroxymethyl)-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexyl] acetate?
The InChIKey is UHBAMRWVHFRIFT-YQGLQCOWSA-N. The full InChI is InChI=1S/C29H52O8SSi.C28H49N3O5Si.C28H50O6Si.C20H35NO4.2C19H33NO2.C18H31NO3.C2H4O2/c1-20(30)36-25-18-21(37-39(8,9)26(2,3)4)10-13-27(25,5)23-11-14-28(6)24(22(23)19-35-38(7,31)32)12-15-29(28)33-16-17-34-29;1-19(32)35-24-17-20(36-37(7,8)25(2,3)4)9-12-26(24,5)22-10-13-27(6)23(21(22)18-30-31-29)11-14-28(27)33-15-16-34-28;1-19(30)33-24-17-20(34-35(7,8)25(2,3)4)9-12-26(24,5)22-10-13-27(6)23(21(22)18-29)11-14-28(27)31-15-16-32-28;1-18(6-3-13(22)11-17(18)23)15-4-7-19(2)16(14(15)12-21)5-8-20(19)24-9-10-25-20;2*1-12-4-5-15-14(11-20)16(7-9-18(12,15)2)19(3)8-6-13(21)10-17(19)22;1-17-8-6-14(12(10-19)13(17)3-4-15(17)21)18(2)7-5-11(20)9-16(18)22;1-2(3)4/h21-25H,10-19H2,1-9H3;20-24H,9-18H2,1-8H3;20-24,29H,9-18H2,1-8H3;13-17,22-23H,3-12,21H2,1-2H3;2*13-17,21-22H,1,4-11,20H2,2-3H3;11-14,16,20,22H,3-10,19H2,1-2H3;1H3,(H,3,4)/t21-,22+,23?,24?,25-,27+,28-;2*20-,21+,22?,23?,24-,26+,27-;13-,14+,15?,16?,17-,18+,19-;2*13-,14-,15?,16?,17-,18+,19+;11-,12-,13?,14?,16-,17-,18+;/m0000000./s1.
What are the key properties of [(1S,2R,5S)-2-[(4'R,7'aS)-7'a-methyl-4'-(methylsulfonyloxymethyl)spiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexyl] acetate;bis((1S,3S,4R)-4-[(4S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol);(1S,3S,4R)-4-[(4'R,7'aS)-4'-(aminomethyl)-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-4-methylcyclohexane-1,3-diol;(4R,7aS)-4-(aminomethyl)-5-[(1R,2S,4S)-2,4-dihydroxy-1-methylcyclohexyl]-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one;[(1S,2R,5S)-2-[(4'R,7'aS)-4'-(azidomethyl)-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexyl] acetate;acetic acid;[(1S,2R,5S)-2-[(4'R,7'aS)-4'-(hydroxymethyl)-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexyl] acetate?
[(1S,2R,5S)-2-[(4'R,7'aS)-7'a-methyl-4'-(methylsulfonyloxymethyl)spiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexyl] acetate;bis((1S,3S,4R)-4-[(4S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol);(1S,3S,4R)-4-[(4'R,7'aS)-4'-(aminomethyl)-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-4-methylcyclohexane-1,3-diol;(4R,7aS)-4-(aminomethyl)-5-[(1R,2S,4S)-2,4-dihydroxy-1-methylcyclohexyl]-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one;[(1S,2R,5S)-2-[(4'R,7'aS)-4'-(azidomethyl)-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexyl] acetate;acetic acid;[(1S,2R,5S)-2-[(4'R,7'aS)-4'-(hydroxymethyl)-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexyl] acetate has a molecular weight of 2973.43 g/mol, XLogP of 28.05, 26 rotatable bonds, 14 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,5S)-2-[(4'R,7'aS)-7'a-methyl-4'-(methylsulfonyloxymethyl)spiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexyl] acetate;bis((1S,3S,4R)-4-[(4S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol);(1S,3S,4R)-4-[(4'R,7'aS)-4'-(aminomethyl)-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-4-methylcyclohexane-1,3-diol;(4R,7aS)-4-(aminomethyl)-5-[(1R,2S,4S)-2,4-dihydroxy-1-methylcyclohexyl]-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one;[(1S,2R,5S)-2-[(4'R,7'aS)-4'-(azidomethyl)-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexyl] acetate;acetic acid;[(1S,2R,5S)-2-[(4'R,7'aS)-4'-(hydroxymethyl)-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexyl] acetate is sourced from PubChem (CID 160926472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).