(3S)-3-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-1-[S-tert-butyl-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]butan-2-ol;[[[(3R)-3-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]butyl]-tert-butyl-oxo-λ6-sulfanylidene]amino]-tert-butyl-dimethylsilane;(2S)-2-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]propanal;(3aR,7aS)-1-[(2R)-4-(tert-butylsulfonimidoyl)butan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one;tert-butyl-[(1R,3S,5Z)-3-[tert-butyl(dimethyl)silyl]oxy-5-(2-diphenylphosphorylethylidene)-4-methylidenecyclohexyl]oxy-dimethylsilane;tert-butyl-imino-methyl-oxo-λ6-sulfane;sulfane;trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(2R)-4-(tert-butylsulfonimidoyl)butan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol

C162H296N5O16PS6Si7 — CID 159018371

IUPAC(3S)-3-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-1-[S-tert-butyl-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]butan-2-ol;[[[(3R)-3-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]butyl]-tert-butyl-oxo-λ6-sulfanylidene]amino]-tert-butyl-dimethylsilane;(2S)-2-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]propanal;(3aR,7aS)-1-[(2R)-4-(tert-butylsulfonimidoyl)butan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one;tert-butyl-[(1R,3S,5Z)-3-[tert-butyl(dimethyl)silyl]oxy-5-(2-diphenylphosphorylethylidene)-4-methylidenecyclohexyl]oxy-dimethylsilane;tert-butyl-imino-methyl-oxo-λ6-sulfane;sulfane;trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(2R)-4-(tert-butylsulfonimidoyl)butan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
SMILESC=C1/C(=C\CP(=O)(c2ccccc2)c2ccccc2)C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C.CC[Si](CC)(CC)O[C@H]1CCC[C@]2(C)C([C@H](C)C(O)C[S@@](=O)(=N[Si](C)(C)C(C)(C)C)C(C)(C)C)=CC[C@@H]12.CC[Si](CC)(CC)O[C@H]1CCC[C@]2(C)C([C@H](C)C=O)=CC[C@@H]12.CC[Si](CC)(CC)O[C@H]1CCC[C@]2(C)C([C@H](C)CC[S@@](=O)(=N[Si](C)(C)C(C)(C)C)C(C)(C)C)=CC[C@@H]12.S.[H]N=[S@@](C)(=O)C(C)(C)C.[H]N=[S@](=O)(CC[C@@H](C)C1=CC[C@H]2/C(=C/C=C3/C[C@@H](O)C[C@H](O)C3=C)CCC[C@]12C)C(C)(C)C.[H]N=[S@](=O)(CC[C@@H](C)C1=CC[C@H]2C(=O)CCC[C@]12C)C(C)(C)C
InChIInChI=1S/C33H51O3PSi2.C30H61NO3SSi2.C30H61NO2SSi2.C27H43NO3S.C19H34O2Si.C18H31NO2S.C5H13NOS.H2S/c1-26-27(22-23-37(34,29-18-14-12-15-19-29)30-20-16-13-17-21-30)24-28(35-38(8,9)32(2,3)4)25-31(26)36-39(10,11)33(5,6)7;1-14-37(15-2,16-3)34-27-18-17-21-30(11)24(19-20-25(27)30)23(4)26(32)22-35(33,28(5,6)7)31-36(12,13)29(8,9)10;1-14-36(15-2,16-3)33-27-18-17-22-30(11)25(19-20-26(27)30)24(4)21-23-34(32,28(5,6)7)31-35(12,13)29(8,9)10;1-18(13-15-32(28,31)26(3,4)5)23-11-12-24-20(8-7-14-27(23,24)6)9-10-21-16-22(29)17-25(30)19(21)2;1-6-22(7-2,8-3)21-18-10-9-13-19(5)16(15(4)14-20)11-12-17(18)19;1-13(10-12-22(19,21)17(2,3)4)14-8-9-15-16(20)7-6-11-18(14,15)5;1-5(2,3)8(4,6)7;/h12-22,28,31H,1,23-25H2,2-11H3;19,23,25-27,32H,14-18,20-22H2,1-13H3;19,24,26-27H,14-18,20-23H2,1-13H3;9-11,18,22,24-25,28-30H,2,7-8,12-17H2,1,3-6H3;11,14-15,17-18H,6-10,12-13H2,1-5H3;8,13,15,19H,6-7,9-12H2,1-5H3;6H,1-4H3;1H2/b27-22-;;;20-9+,21-10-;;;;/t28-,31+;23-,25-,26?,27-,30+,35-;24-,26+,27+,30-,34+;18-,22-,24+,25+,27-,32+;15-,17+,18+,19-;13-,15+,18-,22+;8-;/m1011110./s1
InChIKeyJTJJYKRDRPYSRQ-XPKMMPLNSA-N
MW2990.15 g/mol
LogP45.06
Rot. Bonds44

About (3S)-3-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-1-[S-tert-butyl-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]butan-2-ol;[[[(3R)-3-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]butyl]-tert-butyl-oxo-λ6-sulfanylidene]amino]-tert-butyl-dimethylsilane;(2S)-2-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]propanal;(3aR,7aS)-1-[(2R)-4-(tert-butylsulfonimidoyl)butan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one;tert-butyl-[(1R,3S,5Z)-3-[tert-butyl(dimethyl)silyl]oxy-5-(2-diphenylphosphorylethylidene)-4-methylidenecyclohexyl]oxy-dimethylsilane;tert-butyl-imino-methyl-oxo-λ6-sulfane;sulfane;trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(2R)-4-(tert-butylsulfonimidoyl)butan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol

(3S)-3-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-1-[S-tert-butyl-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]butan-2-ol;[[[(3R)-3-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]butyl]-tert-butyl-oxo-λ6-sulfanylidene]amino]-tert-butyl-dimethylsilane;(2S)-2-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]propanal;(3aR,7aS)-1-[(2R)-4-(tert-butylsulfonimidoyl)butan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one;tert-butyl-[(1R,3S,5Z)-3-[tert-butyl(dimethyl)silyl]oxy-5-(2-diphenylphosphorylethylidene)-4-methylidenecyclohexyl]oxy-dimethylsilane;tert-butyl-imino-methyl-oxo-λ6-sulfane;sulfane;trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(2R)-4-(tert-butylsulfonimidoyl)butan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol (PubChem CID 159018371) has the molecular formula C162H296N5O16PS6Si7 and a molecular weight of 2990.15 g/mol. Its IUPAC name is (3S)-3-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-1-[S-tert-butyl-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]butan-2-ol;[[[(3R)-3-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]butyl]-tert-butyl-oxo-λ6-sulfanylidene]amino]-tert-butyl-dimethylsilane;(2S)-2-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]propanal;(3aR,7aS)-1-[(2R)-4-(tert-butylsulfonimidoyl)butan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one;tert-butyl-[(1R,3S,5Z)-3-[tert-butyl(dimethyl)silyl]oxy-5-(2-diphenylphosphorylethylidene)-4-methylidenecyclohexyl]oxy-dimethylsilane;tert-butyl-imino-methyl-oxo-λ6-sulfane;sulfane;trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(2R)-4-(tert-butylsulfonimidoyl)butan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol.

Molecular Properties

Compound Name(3S)-3-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-1-[S-tert-butyl-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]butan-2-ol;[[[(3R)-3-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]butyl]-tert-butyl-oxo-λ6-sulfanylidene]amino]-tert-butyl-dimethylsilane;(2S)-2-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]propanal;(3aR,7aS)-1-[(2R)-4-(tert-butylsulfonimidoyl)butan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one;tert-butyl-[(1R,3S,5Z)-3-[tert-butyl(dimethyl)silyl]oxy-5-(2-diphenylphosphorylethylidene)-4-methylidenecyclohexyl]oxy-dimethylsilane;tert-butyl-imino-methyl-oxo-λ6-sulfane;sulfane;trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(2R)-4-(tert-butylsulfonimidoyl)butan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
PubChem CID159018371
Molecular FormulaC162H296N5O16PS6Si7
Molecular Weight2990.15 g/mol
Exact Mass2986.89
IUPAC Name(3S)-3-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-1-[S-tert-butyl-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]butan-2-ol;[[[(3R)-3-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]butyl]-tert-butyl-oxo-λ6-sulfanylidene]amino]-tert-butyl-dimethylsilane;(2S)-2-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]propanal;(3aR,7aS)-1-[(2R)-4-(tert-butylsulfonimidoyl)butan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one;tert-butyl-[(1R,3S,5Z)-3-[tert-butyl(dimethyl)silyl]oxy-5-(2-diphenylphosphorylethylidene)-4-methylidenecyclohexyl]oxy-dimethylsilane;tert-butyl-imino-methyl-oxo-λ6-sulfane;sulfane;trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(2R)-4-(tert-butylsulfonimidoyl)butan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
SMILESC=C1/C(=C\CP(=O)(c2ccccc2)c2ccccc2)C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C.CC[Si](CC)(CC)O[C@H]1CCC[C@]2(C)C([C@H](C)C(O)C[S@@](=O)(=N[Si](C)(C)C(C)(C)C)C(C)(C)C)=CC[C@@H]12.CC[Si](CC)(CC)O[C@H]1CCC[C@]2(C)C([C@H](C)C=O)=CC[C@@H]12.CC[Si](CC)(CC)O[C@H]1CCC[C@]2(C)C([C@H](C)CC[S@@](=O)(=N[Si](C)(C)C(C)(C)C)C(C)(C)C)=CC[C@@H]12.S.[H]N=[S@@](C)(=O)C(C)(C)C.[H]N=[S@](=O)(CC[C@@H](C)C1=CC[C@H]2/C(=C/C=C3/C[C@@H](O)C[C@H](O)C3=C)CCC[C@]12C)C(C)(C)C.[H]N=[S@](=O)(CC[C@@H](C)C1=CC[C@H]2C(=O)CCC[C@]12C)C(C)(C)C
InChIInChI=1S/C33H51O3PSi2.C30H61NO3SSi2.C30H61NO2SSi2.C27H43NO3S.C19H34O2Si.C18H31NO2S.C5H13NOS.H2S/c1-26-27(22-23-37(34,29-18-14-12-15-19-29)30-20-16-13-17-21-30)24-28(35-38(8,9)32(2,3)4)25-31(26)36-39(10,11)33(5,6)7;1-14-37(15-2,16-3)34-27-18-17-21-30(11)24(19-20-25(27)30)23(4)26(32)22-35(33,28(5,6)7)31-36(12,13)29(8,9)10;1-14-36(15-2,16-3)33-27-18-17-22-30(11)25(19-20-26(27)30)24(4)21-23-34(32,28(5,6)7)31-35(12,13)29(8,9)10;1-18(13-15-32(28,31)26(3,4)5)23-11-12-24-20(8-7-14-27(23,24)6)9-10-21-16-22(29)17-25(30)19(21)2;1-6-22(7-2,8-3)21-18-10-9-13-19(5)16(15(4)14-20)11-12-17(18)19;1-13(10-12-22(19,21)17(2,3)4)14-8-9-15-16(20)7-6-11-18(14,15)5;1-5(2,3)8(4,6)7;/h12-22,28,31H,1,23-25H2,2-11H3;19,23,25-27,32H,14-18,20-22H2,1-13H3;19,24,26-27H,14-18,20-23H2,1-13H3;9-11,18,22,24-25,28-30H,2,7-8,12-17H2,1,3-6H3;11,14-15,17-18H,6-10,12-13H2,1-5H3;8,13,15,19H,6-7,9-12H2,1-5H3;6H,1-4H3;1H2/b27-22-;;;20-9+,21-10-;;;;/t28-,31+;23-,25-,26?,27-,30+,35-;24-,26+,27+,30-,34+;18-,22-,24+,25+,27-,32+;15-,17+,18+,19-;13-,15+,18-,22+;8-;/m1011110./s1
InChIKeyJTJJYKRDRPYSRQ-XPKMMPLNSA-N
XLogP45.06
TPSA339.67 Ų
H-Bond Donors6
H-Bond Acceptors21
Rotatable Bonds44
Heavy Atoms197
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002990.15
LogP ≤ 545.06
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1021

Analyze (3S)-3-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-1-[S-tert-butyl-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]butan-2-ol;[[[(3R)-3-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]butyl]-tert-butyl-oxo-λ6-sulfanylidene]amino]-tert-butyl-dimethylsilane;(2S)-2-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]propanal;(3aR,7aS)-1-[(2R)-4-(tert-butylsulfonimidoyl)butan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one;tert-butyl-[(1R,3S,5Z)-3-[tert-butyl(dimethyl)silyl]oxy-5-(2-diphenylphosphorylethylidene)-4-methylidenecyclohexyl]oxy-dimethylsilane;tert-butyl-imino-methyl-oxo-λ6-sulfane;sulfane;trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(2R)-4-(tert-butylsulfonimidoyl)butan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-1-[S-tert-butyl-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]butan-2-ol;[[[(3R)-3-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]butyl]-tert-butyl-oxo-λ6-sulfanylidene]amino]-tert-butyl-dimethylsilane;(2S)-2-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]propanal;(3aR,7aS)-1-[(2R)-4-(tert-butylsulfonimidoyl)butan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one;tert-butyl-[(1R,3S,5Z)-3-[tert-butyl(dimethyl)silyl]oxy-5-(2-diphenylphosphorylethylidene)-4-methylidenecyclohexyl]oxy-dimethylsilane;tert-butyl-imino-methyl-oxo-λ6-sulfane;sulfane;trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(2R)-4-(tert-butylsulfonimidoyl)butan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?
The IUPAC name of (3S)-3-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-1-[S-tert-butyl-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]butan-2-ol;[[[(3R)-3-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]butyl]-tert-butyl-oxo-λ6-sulfanylidene]amino]-tert-butyl-dimethylsilane;(2S)-2-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]propanal;(3aR,7aS)-1-[(2R)-4-(tert-butylsulfonimidoyl)butan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one;tert-butyl-[(1R,3S,5Z)-3-[tert-butyl(dimethyl)silyl]oxy-5-(2-diphenylphosphorylethylidene)-4-methylidenecyclohexyl]oxy-dimethylsilane;tert-butyl-imino-methyl-oxo-λ6-sulfane;sulfane;trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(2R)-4-(tert-butylsulfonimidoyl)butan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol (CID 159018371) is (3S)-3-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-1-[S-tert-butyl-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]butan-2-ol;[[[(3R)-3-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]butyl]-tert-butyl-oxo-λ6-sulfanylidene]amino]-tert-butyl-dimethylsilane;(2S)-2-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]propanal;(3aR,7aS)-1-[(2R)-4-(tert-butylsulfonimidoyl)butan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one;tert-butyl-[(1R,3S,5Z)-3-[tert-butyl(dimethyl)silyl]oxy-5-(2-diphenylphosphorylethylidene)-4-methylidenecyclohexyl]oxy-dimethylsilane;tert-butyl-imino-methyl-oxo-λ6-sulfane;sulfane;trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(2R)-4-(tert-butylsulfonimidoyl)butan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol.
What is the SMILES notation for (3S)-3-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-1-[S-tert-butyl-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]butan-2-ol;[[[(3R)-3-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]butyl]-tert-butyl-oxo-λ6-sulfanylidene]amino]-tert-butyl-dimethylsilane;(2S)-2-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]propanal;(3aR,7aS)-1-[(2R)-4-(tert-butylsulfonimidoyl)butan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one;tert-butyl-[(1R,3S,5Z)-3-[tert-butyl(dimethyl)silyl]oxy-5-(2-diphenylphosphorylethylidene)-4-methylidenecyclohexyl]oxy-dimethylsilane;tert-butyl-imino-methyl-oxo-λ6-sulfane;sulfane;trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(2R)-4-(tert-butylsulfonimidoyl)butan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?
The canonical SMILES for (3S)-3-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-1-[S-tert-butyl-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]butan-2-ol;[[[(3R)-3-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]butyl]-tert-butyl-oxo-λ6-sulfanylidene]amino]-tert-butyl-dimethylsilane;(2S)-2-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]propanal;(3aR,7aS)-1-[(2R)-4-(tert-butylsulfonimidoyl)butan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one;tert-butyl-[(1R,3S,5Z)-3-[tert-butyl(dimethyl)silyl]oxy-5-(2-diphenylphosphorylethylidene)-4-methylidenecyclohexyl]oxy-dimethylsilane;tert-butyl-imino-methyl-oxo-λ6-sulfane;sulfane;trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(2R)-4-(tert-butylsulfonimidoyl)butan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol is C=C1/C(=C\CP(=O)(c2ccccc2)c2ccccc2)C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C.CC[Si](CC)(CC)O[C@H]1CCC[C@]2(C)C([C@H](C)C(O)C[S@@](=O)(=N[Si](C)(C)C(C)(C)C)C(C)(C)C)=CC[C@@H]12.CC[Si](CC)(CC)O[C@H]1CCC[C@]2(C)C([C@H](C)C=O)=CC[C@@H]12.CC[Si](CC)(CC)O[C@H]1CCC[C@]2(C)C([C@H](C)CC[S@@](=O)(=N[Si](C)(C)C(C)(C)C)C(C)(C)C)=CC[C@@H]12.S.[H]N=[S@@](C)(=O)C(C)(C)C.[H]N=[S@](=O)(CC[C@@H](C)C1=CC[C@H]2/C(=C/C=C3/C[C@@H](O)C[C@H](O)C3=C)CCC[C@]12C)C(C)(C)C.[H]N=[S@](=O)(CC[C@@H](C)C1=CC[C@H]2C(=O)CCC[C@]12C)C(C)(C)C.
What is the InChIKey of (3S)-3-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-1-[S-tert-butyl-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]butan-2-ol;[[[(3R)-3-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]butyl]-tert-butyl-oxo-λ6-sulfanylidene]amino]-tert-butyl-dimethylsilane;(2S)-2-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]propanal;(3aR,7aS)-1-[(2R)-4-(tert-butylsulfonimidoyl)butan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one;tert-butyl-[(1R,3S,5Z)-3-[tert-butyl(dimethyl)silyl]oxy-5-(2-diphenylphosphorylethylidene)-4-methylidenecyclohexyl]oxy-dimethylsilane;tert-butyl-imino-methyl-oxo-λ6-sulfane;sulfane;trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(2R)-4-(tert-butylsulfonimidoyl)butan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?
The InChIKey is JTJJYKRDRPYSRQ-XPKMMPLNSA-N. The full InChI is InChI=1S/C33H51O3PSi2.C30H61NO3SSi2.C30H61NO2SSi2.C27H43NO3S.C19H34O2Si.C18H31NO2S.C5H13NOS.H2S/c1-26-27(22-23-37(34,29-18-14-12-15-19-29)30-20-16-13-17-21-30)24-28(35-38(8,9)32(2,3)4)25-31(26)36-39(10,11)33(5,6)7;1-14-37(15-2,16-3)34-27-18-17-21-30(11)24(19-20-25(27)30)23(4)26(32)22-35(33,28(5,6)7)31-36(12,13)29(8,9)10;1-14-36(15-2,16-3)33-27-18-17-22-30(11)25(19-20-26(27)30)24(4)21-23-34(32,28(5,6)7)31-35(12,13)29(8,9)10;1-18(13-15-32(28,31)26(3,4)5)23-11-12-24-20(8-7-14-27(23,24)6)9-10-21-16-22(29)17-25(30)19(21)2;1-6-22(7-2,8-3)21-18-10-9-13-19(5)16(15(4)14-20)11-12-17(18)19;1-13(10-12-22(19,21)17(2,3)4)14-8-9-15-16(20)7-6-11-18(14,15)5;1-5(2,3)8(4,6)7;/h12-22,28,31H,1,23-25H2,2-11H3;19,23,25-27,32H,14-18,20-22H2,1-13H3;19,24,26-27H,14-18,20-23H2,1-13H3;9-11,18,22,24-25,28-30H,2,7-8,12-17H2,1,3-6H3;11,14-15,17-18H,6-10,12-13H2,1-5H3;8,13,15,19H,6-7,9-12H2,1-5H3;6H,1-4H3;1H2/b27-22-;;;20-9+,21-10-;;;;/t28-,31+;23-,25-,26?,27-,30+,35-;24-,26+,27+,30-,34+;18-,22-,24+,25+,27-,32+;15-,17+,18+,19-;13-,15+,18-,22+;8-;/m1011110./s1.
What are the key properties of (3S)-3-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-1-[S-tert-butyl-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]butan-2-ol;[[[(3R)-3-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]butyl]-tert-butyl-oxo-λ6-sulfanylidene]amino]-tert-butyl-dimethylsilane;(2S)-2-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]propanal;(3aR,7aS)-1-[(2R)-4-(tert-butylsulfonimidoyl)butan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one;tert-butyl-[(1R,3S,5Z)-3-[tert-butyl(dimethyl)silyl]oxy-5-(2-diphenylphosphorylethylidene)-4-methylidenecyclohexyl]oxy-dimethylsilane;tert-butyl-imino-methyl-oxo-λ6-sulfane;sulfane;trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(2R)-4-(tert-butylsulfonimidoyl)butan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?
(3S)-3-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-1-[S-tert-butyl-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]butan-2-ol;[[[(3R)-3-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]butyl]-tert-butyl-oxo-λ6-sulfanylidene]amino]-tert-butyl-dimethylsilane;(2S)-2-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]propanal;(3aR,7aS)-1-[(2R)-4-(tert-butylsulfonimidoyl)butan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one;tert-butyl-[(1R,3S,5Z)-3-[tert-butyl(dimethyl)silyl]oxy-5-(2-diphenylphosphorylethylidene)-4-methylidenecyclohexyl]oxy-dimethylsilane;tert-butyl-imino-methyl-oxo-λ6-sulfane;sulfane;trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(2R)-4-(tert-butylsulfonimidoyl)butan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol has a molecular weight of 2990.15 g/mol, XLogP of 45.06, 44 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-1-[S-tert-butyl-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]butan-2-ol;[[[(3R)-3-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]butyl]-tert-butyl-oxo-λ6-sulfanylidene]amino]-tert-butyl-dimethylsilane;(2S)-2-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]propanal;(3aR,7aS)-1-[(2R)-4-(tert-butylsulfonimidoyl)butan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one;tert-butyl-[(1R,3S,5Z)-3-[tert-butyl(dimethyl)silyl]oxy-5-(2-diphenylphosphorylethylidene)-4-methylidenecyclohexyl]oxy-dimethylsilane;tert-butyl-imino-methyl-oxo-λ6-sulfane;sulfane;trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(2R)-4-(tert-butylsulfonimidoyl)butan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol is sourced from PubChem (CID 159018371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).