(E,4R)-4-[(1R,3aS,4S,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1-(1-hept-1-en-2-ylcyclopropyl)pent-2-en-1-one;(2S)-2-[(1R,3aS,4S,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propanal;(1R,3aS,4S,7aR)-1-[(2R)-butan-2-yl]-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroindene;(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;(1R,3aR,7aR)-1-[(E,2R,5R)-5-(1-hept-1-en-2-ylcyclopropyl)hex-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;(1R,3aR,4S,7aR)-1-[(E,2R,5R)-5-(1-hept-1-en-2-ylcyclopropyl)hex-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol;tert-butyl-[(1R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(2-diphenylphosphorylethylidene)-2-methylidenecyclohexyl]oxy-dimethylsilane;2-dimethoxyphosphoryl-1-(1-hept-1-en-2-ylcyclopropyl)ethanone

C182H300O12P2Si2 — CID 159327893

IUPAC(E,4R)-4-[(1R,3aS,4S,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1-(1-hept-1-en-2-ylcyclopropyl)pent-2-en-1-one;(2S)-2-[(1R,3aS,4S,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propanal;(1R,3aS,4S,7aR)-1-[(2R)-butan-2-yl]-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroindene;(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;(1R,3aR,7aR)-1-[(E,2R,5R)-5-(1-hept-1-en-2-ylcyclopropyl)hex-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;(1R,3aR,4S,7aR)-1-[(E,2R,5R)-5-(1-hept-1-en-2-ylcyclopropyl)hex-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol;tert-butyl-[(1R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(2-diphenylphosphorylethylidene)-2-methylidenecyclohexyl]oxy-dimethylsilane;2-dimethoxyphosphoryl-1-(1-hept-1-en-2-ylcyclopropyl)ethanone
SMILESC=C(CCCCC)C1(C(=O)/C=C/[C@@H](C)[C@H]2CC[C@H]3[C@@H](C)CCC[C@]23C)CC1.C=C(CCCCC)C1(C(=O)CP(=O)(OC)OC)CC1.C=C(CCCCC)C1([C@H](C)/C=C/[C@@H](C)[C@H]2CC[C@H]3C(=O)CCC[C@]23C)CC1.C=C(CCCCC)C1([C@H](C)/C=C/[C@@H](C)[C@H]2CC[C@H]3[C@@H](O)CCC[C@]23C)CC1.C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@@H]12.C=C1[C@H](O[Si](C)(C)C(C)(C)C)CC(=CCP(=O)(c2ccccc2)c2ccccc2)C[C@H]1O[Si](C)(C)C(C)(C)C.CC[C@@H](C)[C@H]1CC[C@H]2[C@@H](C)CCC[C@]12C.C[C@H](C=O)[C@H]1CC[C@H]2[C@@H](C)CCC[C@]12C
InChIInChI=1S/C33H51O3PSi2.C28H44O.C26H42O.C26H44O.C26H42O.C15H28.C14H25O4P.C14H24O/c1-26-30(35-38(8,9)32(2,3)4)24-27(25-31(26)36-39(10,11)33(5,6)7)22-23-37(34,28-18-14-12-15-19-28)29-20-16-13-17-21-29;1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4;1-6-7-8-11-21(4)26(17-18-26)24(27)15-12-20(3)23-14-13-22-19(2)10-9-16-25(22,23)5;2*1-6-7-8-10-20(3)26(17-18-26)21(4)13-12-19(2)22-14-15-23-24(27)11-9-16-25(22,23)5;1-5-11(2)13-8-9-14-12(3)7-6-10-15(13,14)4;1-5-6-7-8-12(2)14(9-10-14)13(15)11-19(16,17-3)18-4;1-10-5-4-8-14(3)12(10)6-7-13(14)11(2)9-15/h12-22,30-31H,1,23-25H2,2-11H3;9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3;12,15,19-20,22-23H,4,6-11,13-14,16-18H2,1-3,5H3;12-13,19,21-24,27H,3,6-11,14-18H2,1-2,4-5H3;12-13,19,21-23H,3,6-11,14-18H2,1-2,4-5H3;11-14H,5-10H2,1-4H3;2,5-11H2,1,3-4H3;9-13H,4-8H2,1-3H3/b;10-9+,23-12+,24-13-;15-12+;2*13-12+;;;/t30-,31-;20-,22+,25-,26+,27-,28+;19-,20+,22-,23+,25-;19-,21-,22-,23+,24+,25-;19-,21-,22-,23+,25-;11-,12+,13-,14+,15-;;10-,11+,12-,13+,14-/m100111.0/s1
InChIKeyLEPGZTXUQPIDDR-JMOXDSNDSA-N
MW2798.51 g/mol
LogP51.56
Rot. Bonds54

About (E,4R)-4-[(1R,3aS,4S,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1-(1-hept-1-en-2-ylcyclopropyl)pent-2-en-1-one;(2S)-2-[(1R,3aS,4S,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propanal;(1R,3aS,4S,7aR)-1-[(2R)-butan-2-yl]-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroindene;(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;(1R,3aR,7aR)-1-[(E,2R,5R)-5-(1-hept-1-en-2-ylcyclopropyl)hex-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;(1R,3aR,4S,7aR)-1-[(E,2R,5R)-5-(1-hept-1-en-2-ylcyclopropyl)hex-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol;tert-butyl-[(1R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(2-diphenylphosphorylethylidene)-2-methylidenecyclohexyl]oxy-dimethylsilane;2-dimethoxyphosphoryl-1-(1-hept-1-en-2-ylcyclopropyl)ethanone

(E,4R)-4-[(1R,3aS,4S,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1-(1-hept-1-en-2-ylcyclopropyl)pent-2-en-1-one;(2S)-2-[(1R,3aS,4S,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propanal;(1R,3aS,4S,7aR)-1-[(2R)-butan-2-yl]-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroindene;(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;(1R,3aR,7aR)-1-[(E,2R,5R)-5-(1-hept-1-en-2-ylcyclopropyl)hex-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;(1R,3aR,4S,7aR)-1-[(E,2R,5R)-5-(1-hept-1-en-2-ylcyclopropyl)hex-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol;tert-butyl-[(1R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(2-diphenylphosphorylethylidene)-2-methylidenecyclohexyl]oxy-dimethylsilane;2-dimethoxyphosphoryl-1-(1-hept-1-en-2-ylcyclopropyl)ethanone (PubChem CID 159327893) has the molecular formula C182H300O12P2Si2 and a molecular weight of 2798.51 g/mol. Its IUPAC name is (E,4R)-4-[(1R,3aS,4S,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1-(1-hept-1-en-2-ylcyclopropyl)pent-2-en-1-one;(2S)-2-[(1R,3aS,4S,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propanal;(1R,3aS,4S,7aR)-1-[(2R)-butan-2-yl]-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroindene;(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;(1R,3aR,7aR)-1-[(E,2R,5R)-5-(1-hept-1-en-2-ylcyclopropyl)hex-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;(1R,3aR,4S,7aR)-1-[(E,2R,5R)-5-(1-hept-1-en-2-ylcyclopropyl)hex-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol;tert-butyl-[(1R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(2-diphenylphosphorylethylidene)-2-methylidenecyclohexyl]oxy-dimethylsilane;2-dimethoxyphosphoryl-1-(1-hept-1-en-2-ylcyclopropyl)ethanone.

Molecular Properties

Compound Name(E,4R)-4-[(1R,3aS,4S,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1-(1-hept-1-en-2-ylcyclopropyl)pent-2-en-1-one;(2S)-2-[(1R,3aS,4S,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propanal;(1R,3aS,4S,7aR)-1-[(2R)-butan-2-yl]-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroindene;(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;(1R,3aR,7aR)-1-[(E,2R,5R)-5-(1-hept-1-en-2-ylcyclopropyl)hex-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;(1R,3aR,4S,7aR)-1-[(E,2R,5R)-5-(1-hept-1-en-2-ylcyclopropyl)hex-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol;tert-butyl-[(1R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(2-diphenylphosphorylethylidene)-2-methylidenecyclohexyl]oxy-dimethylsilane;2-dimethoxyphosphoryl-1-(1-hept-1-en-2-ylcyclopropyl)ethanone
PubChem CID159327893
Molecular FormulaC182H300O12P2Si2
Molecular Weight2798.51 g/mol
Exact Mass2796.19
IUPAC Name(E,4R)-4-[(1R,3aS,4S,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1-(1-hept-1-en-2-ylcyclopropyl)pent-2-en-1-one;(2S)-2-[(1R,3aS,4S,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propanal;(1R,3aS,4S,7aR)-1-[(2R)-butan-2-yl]-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroindene;(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;(1R,3aR,7aR)-1-[(E,2R,5R)-5-(1-hept-1-en-2-ylcyclopropyl)hex-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;(1R,3aR,4S,7aR)-1-[(E,2R,5R)-5-(1-hept-1-en-2-ylcyclopropyl)hex-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol;tert-butyl-[(1R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(2-diphenylphosphorylethylidene)-2-methylidenecyclohexyl]oxy-dimethylsilane;2-dimethoxyphosphoryl-1-(1-hept-1-en-2-ylcyclopropyl)ethanone
SMILESC=C(CCCCC)C1(C(=O)/C=C/[C@@H](C)[C@H]2CC[C@H]3[C@@H](C)CCC[C@]23C)CC1.C=C(CCCCC)C1(C(=O)CP(=O)(OC)OC)CC1.C=C(CCCCC)C1([C@H](C)/C=C/[C@@H](C)[C@H]2CC[C@H]3C(=O)CCC[C@]23C)CC1.C=C(CCCCC)C1([C@H](C)/C=C/[C@@H](C)[C@H]2CC[C@H]3[C@@H](O)CCC[C@]23C)CC1.C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@@H]12.C=C1[C@H](O[Si](C)(C)C(C)(C)C)CC(=CCP(=O)(c2ccccc2)c2ccccc2)C[C@H]1O[Si](C)(C)C(C)(C)C.CC[C@@H](C)[C@H]1CC[C@H]2[C@@H](C)CCC[C@]12C.C[C@H](C=O)[C@H]1CC[C@H]2[C@@H](C)CCC[C@]12C
InChIInChI=1S/C33H51O3PSi2.C28H44O.C26H42O.C26H44O.C26H42O.C15H28.C14H25O4P.C14H24O/c1-26-30(35-38(8,9)32(2,3)4)24-27(25-31(26)36-39(10,11)33(5,6)7)22-23-37(34,28-18-14-12-15-19-28)29-20-16-13-17-21-29;1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4;1-6-7-8-11-21(4)26(17-18-26)24(27)15-12-20(3)23-14-13-22-19(2)10-9-16-25(22,23)5;2*1-6-7-8-10-20(3)26(17-18-26)21(4)13-12-19(2)22-14-15-23-24(27)11-9-16-25(22,23)5;1-5-11(2)13-8-9-14-12(3)7-6-10-15(13,14)4;1-5-6-7-8-12(2)14(9-10-14)13(15)11-19(16,17-3)18-4;1-10-5-4-8-14(3)12(10)6-7-13(14)11(2)9-15/h12-22,30-31H,1,23-25H2,2-11H3;9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3;12,15,19-20,22-23H,4,6-11,13-14,16-18H2,1-3,5H3;12-13,19,21-24,27H,3,6-11,14-18H2,1-2,4-5H3;12-13,19,21-23H,3,6-11,14-18H2,1-2,4-5H3;11-14H,5-10H2,1-4H3;2,5-11H2,1,3-4H3;9-13H,4-8H2,1-3H3/b;10-9+,23-12+,24-13-;15-12+;2*13-12+;;;/t30-,31-;20-,22+,25-,26+,27-,28+;19-,20+,22-,23+,25-;19-,21-,22-,23+,24+,25-;19-,21-,22-,23+,25-;11-,12+,13-,14+,15-;;10-,11+,12-,13+,14-/m100111.0/s1
InChIKeyLEPGZTXUQPIDDR-JMOXDSNDSA-N
XLogP51.56
TPSA179.80 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds54
Heavy Atoms198
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002798.51
LogP ≤ 551.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze (E,4R)-4-[(1R,3aS,4S,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1-(1-hept-1-en-2-ylcyclopropyl)pent-2-en-1-one;(2S)-2-[(1R,3aS,4S,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propanal;(1R,3aS,4S,7aR)-1-[(2R)-butan-2-yl]-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroindene;(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;(1R,3aR,7aR)-1-[(E,2R,5R)-5-(1-hept-1-en-2-ylcyclopropyl)hex-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;(1R,3aR,4S,7aR)-1-[(E,2R,5R)-5-(1-hept-1-en-2-ylcyclopropyl)hex-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol;tert-butyl-[(1R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(2-diphenylphosphorylethylidene)-2-methylidenecyclohexyl]oxy-dimethylsilane;2-dimethoxyphosphoryl-1-(1-hept-1-en-2-ylcyclopropyl)ethanone with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (E,4R)-4-[(1R,3aS,4S,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1-(1-hept-1-en-2-ylcyclopropyl)pent-2-en-1-one;(2S)-2-[(1R,3aS,4S,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propanal;(1R,3aS,4S,7aR)-1-[(2R)-butan-2-yl]-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroindene;(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;(1R,3aR,7aR)-1-[(E,2R,5R)-5-(1-hept-1-en-2-ylcyclopropyl)hex-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;(1R,3aR,4S,7aR)-1-[(E,2R,5R)-5-(1-hept-1-en-2-ylcyclopropyl)hex-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol;tert-butyl-[(1R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(2-diphenylphosphorylethylidene)-2-methylidenecyclohexyl]oxy-dimethylsilane;2-dimethoxyphosphoryl-1-(1-hept-1-en-2-ylcyclopropyl)ethanone?
The IUPAC name of (E,4R)-4-[(1R,3aS,4S,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1-(1-hept-1-en-2-ylcyclopropyl)pent-2-en-1-one;(2S)-2-[(1R,3aS,4S,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propanal;(1R,3aS,4S,7aR)-1-[(2R)-butan-2-yl]-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroindene;(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;(1R,3aR,7aR)-1-[(E,2R,5R)-5-(1-hept-1-en-2-ylcyclopropyl)hex-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;(1R,3aR,4S,7aR)-1-[(E,2R,5R)-5-(1-hept-1-en-2-ylcyclopropyl)hex-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol;tert-butyl-[(1R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(2-diphenylphosphorylethylidene)-2-methylidenecyclohexyl]oxy-dimethylsilane;2-dimethoxyphosphoryl-1-(1-hept-1-en-2-ylcyclopropyl)ethanone (CID 159327893) is (E,4R)-4-[(1R,3aS,4S,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1-(1-hept-1-en-2-ylcyclopropyl)pent-2-en-1-one;(2S)-2-[(1R,3aS,4S,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propanal;(1R,3aS,4S,7aR)-1-[(2R)-butan-2-yl]-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroindene;(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;(1R,3aR,7aR)-1-[(E,2R,5R)-5-(1-hept-1-en-2-ylcyclopropyl)hex-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;(1R,3aR,4S,7aR)-1-[(E,2R,5R)-5-(1-hept-1-en-2-ylcyclopropyl)hex-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol;tert-butyl-[(1R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(2-diphenylphosphorylethylidene)-2-methylidenecyclohexyl]oxy-dimethylsilane;2-dimethoxyphosphoryl-1-(1-hept-1-en-2-ylcyclopropyl)ethanone.
What is the SMILES notation for (E,4R)-4-[(1R,3aS,4S,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1-(1-hept-1-en-2-ylcyclopropyl)pent-2-en-1-one;(2S)-2-[(1R,3aS,4S,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propanal;(1R,3aS,4S,7aR)-1-[(2R)-butan-2-yl]-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroindene;(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;(1R,3aR,7aR)-1-[(E,2R,5R)-5-(1-hept-1-en-2-ylcyclopropyl)hex-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;(1R,3aR,4S,7aR)-1-[(E,2R,5R)-5-(1-hept-1-en-2-ylcyclopropyl)hex-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol;tert-butyl-[(1R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(2-diphenylphosphorylethylidene)-2-methylidenecyclohexyl]oxy-dimethylsilane;2-dimethoxyphosphoryl-1-(1-hept-1-en-2-ylcyclopropyl)ethanone?
The canonical SMILES for (E,4R)-4-[(1R,3aS,4S,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1-(1-hept-1-en-2-ylcyclopropyl)pent-2-en-1-one;(2S)-2-[(1R,3aS,4S,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propanal;(1R,3aS,4S,7aR)-1-[(2R)-butan-2-yl]-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroindene;(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;(1R,3aR,7aR)-1-[(E,2R,5R)-5-(1-hept-1-en-2-ylcyclopropyl)hex-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;(1R,3aR,4S,7aR)-1-[(E,2R,5R)-5-(1-hept-1-en-2-ylcyclopropyl)hex-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol;tert-butyl-[(1R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(2-diphenylphosphorylethylidene)-2-methylidenecyclohexyl]oxy-dimethylsilane;2-dimethoxyphosphoryl-1-(1-hept-1-en-2-ylcyclopropyl)ethanone is C=C(CCCCC)C1(C(=O)/C=C/[C@@H](C)[C@H]2CC[C@H]3[C@@H](C)CCC[C@]23C)CC1.C=C(CCCCC)C1(C(=O)CP(=O)(OC)OC)CC1.C=C(CCCCC)C1([C@H](C)/C=C/[C@@H](C)[C@H]2CC[C@H]3C(=O)CCC[C@]23C)CC1.C=C(CCCCC)C1([C@H](C)/C=C/[C@@H](C)[C@H]2CC[C@H]3[C@@H](O)CCC[C@]23C)CC1.C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@@H]12.C=C1[C@H](O[Si](C)(C)C(C)(C)C)CC(=CCP(=O)(c2ccccc2)c2ccccc2)C[C@H]1O[Si](C)(C)C(C)(C)C.CC[C@@H](C)[C@H]1CC[C@H]2[C@@H](C)CCC[C@]12C.C[C@H](C=O)[C@H]1CC[C@H]2[C@@H](C)CCC[C@]12C.
What is the InChIKey of (E,4R)-4-[(1R,3aS,4S,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1-(1-hept-1-en-2-ylcyclopropyl)pent-2-en-1-one;(2S)-2-[(1R,3aS,4S,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propanal;(1R,3aS,4S,7aR)-1-[(2R)-butan-2-yl]-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroindene;(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;(1R,3aR,7aR)-1-[(E,2R,5R)-5-(1-hept-1-en-2-ylcyclopropyl)hex-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;(1R,3aR,4S,7aR)-1-[(E,2R,5R)-5-(1-hept-1-en-2-ylcyclopropyl)hex-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol;tert-butyl-[(1R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(2-diphenylphosphorylethylidene)-2-methylidenecyclohexyl]oxy-dimethylsilane;2-dimethoxyphosphoryl-1-(1-hept-1-en-2-ylcyclopropyl)ethanone?
The InChIKey is LEPGZTXUQPIDDR-JMOXDSNDSA-N. The full InChI is InChI=1S/C33H51O3PSi2.C28H44O.C26H42O.C26H44O.C26H42O.C15H28.C14H25O4P.C14H24O/c1-26-30(35-38(8,9)32(2,3)4)24-27(25-31(26)36-39(10,11)33(5,6)7)22-23-37(34,28-18-14-12-15-19-28)29-20-16-13-17-21-29;1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4;1-6-7-8-11-21(4)26(17-18-26)24(27)15-12-20(3)23-14-13-22-19(2)10-9-16-25(22,23)5;2*1-6-7-8-10-20(3)26(17-18-26)21(4)13-12-19(2)22-14-15-23-24(27)11-9-16-25(22,23)5;1-5-11(2)13-8-9-14-12(3)7-6-10-15(13,14)4;1-5-6-7-8-12(2)14(9-10-14)13(15)11-19(16,17-3)18-4;1-10-5-4-8-14(3)12(10)6-7-13(14)11(2)9-15/h12-22,30-31H,1,23-25H2,2-11H3;9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3;12,15,19-20,22-23H,4,6-11,13-14,16-18H2,1-3,5H3;12-13,19,21-24,27H,3,6-11,14-18H2,1-2,4-5H3;12-13,19,21-23H,3,6-11,14-18H2,1-2,4-5H3;11-14H,5-10H2,1-4H3;2,5-11H2,1,3-4H3;9-13H,4-8H2,1-3H3/b;10-9+,23-12+,24-13-;15-12+;2*13-12+;;;/t30-,31-;20-,22+,25-,26+,27-,28+;19-,20+,22-,23+,25-;19-,21-,22-,23+,24+,25-;19-,21-,22-,23+,25-;11-,12+,13-,14+,15-;;10-,11+,12-,13+,14-/m100111.0/s1.
What are the key properties of (E,4R)-4-[(1R,3aS,4S,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1-(1-hept-1-en-2-ylcyclopropyl)pent-2-en-1-one;(2S)-2-[(1R,3aS,4S,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propanal;(1R,3aS,4S,7aR)-1-[(2R)-butan-2-yl]-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroindene;(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;(1R,3aR,7aR)-1-[(E,2R,5R)-5-(1-hept-1-en-2-ylcyclopropyl)hex-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;(1R,3aR,4S,7aR)-1-[(E,2R,5R)-5-(1-hept-1-en-2-ylcyclopropyl)hex-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol;tert-butyl-[(1R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(2-diphenylphosphorylethylidene)-2-methylidenecyclohexyl]oxy-dimethylsilane;2-dimethoxyphosphoryl-1-(1-hept-1-en-2-ylcyclopropyl)ethanone?
(E,4R)-4-[(1R,3aS,4S,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1-(1-hept-1-en-2-ylcyclopropyl)pent-2-en-1-one;(2S)-2-[(1R,3aS,4S,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propanal;(1R,3aS,4S,7aR)-1-[(2R)-butan-2-yl]-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroindene;(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;(1R,3aR,7aR)-1-[(E,2R,5R)-5-(1-hept-1-en-2-ylcyclopropyl)hex-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;(1R,3aR,4S,7aR)-1-[(E,2R,5R)-5-(1-hept-1-en-2-ylcyclopropyl)hex-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol;tert-butyl-[(1R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(2-diphenylphosphorylethylidene)-2-methylidenecyclohexyl]oxy-dimethylsilane;2-dimethoxyphosphoryl-1-(1-hept-1-en-2-ylcyclopropyl)ethanone has a molecular weight of 2798.51 g/mol, XLogP of 51.56, 54 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4R)-4-[(1R,3aS,4S,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1-(1-hept-1-en-2-ylcyclopropyl)pent-2-en-1-one;(2S)-2-[(1R,3aS,4S,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propanal;(1R,3aS,4S,7aR)-1-[(2R)-butan-2-yl]-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroindene;(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;(1R,3aR,7aR)-1-[(E,2R,5R)-5-(1-hept-1-en-2-ylcyclopropyl)hex-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;(1R,3aR,4S,7aR)-1-[(E,2R,5R)-5-(1-hept-1-en-2-ylcyclopropyl)hex-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol;tert-butyl-[(1R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(2-diphenylphosphorylethylidene)-2-methylidenecyclohexyl]oxy-dimethylsilane;2-dimethoxyphosphoryl-1-(1-hept-1-en-2-ylcyclopropyl)ethanone is sourced from PubChem (CID 159327893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).