(1R,3aR,7aR)-1-[(2S)-6-[tert-butyl(dimethyl)silyl]oxyhexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;[(1R,3R,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-6-[tert-butyl(dimethyl)silyl]oxyhexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-3-methyl-2-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane;tert-butyl-[(1R,3R,5Z)-5-(2-diphenylphosphorylethylidene)-3-methyl-2-methylidenecyclohexyl]oxy-dimethylsilane;bis(trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-6-hydroxyhexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexane-1,3-diol);trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-6-hydroxyhexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol

C163H275O15PSi4 — CID 161133991

IUPAC(1R,3aR,7aR)-1-[(2S)-6-[tert-butyl(dimethyl)silyl]oxyhexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;[(1R,3R,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-6-[tert-butyl(dimethyl)silyl]oxyhexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-3-methyl-2-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane;tert-butyl-[(1R,3R,5Z)-5-(2-diphenylphosphorylethylidene)-3-methyl-2-methylidenecyclohexyl]oxy-dimethylsilane;bis(trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-6-hydroxyhexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexane-1,3-diol);trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-6-hydroxyhexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
SMILESC=C1[C@H](C)C/C(=C/C=C2\CCC[C@]3(C)[C@@H]([C@@H](C)CCCCO[Si](C)(C)C(C)(C)C)CC[C@@H]23)C[C@H]1O[Si](C)(C)C(C)(C)C.C=C1[C@H](C)C/C(=C/CP(=O)(c2ccccc2)c2ccccc2)C[C@H]1O[Si](C)(C)C(C)(C)C.C=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@@H](C)CCCCO)CC[C@@H]23)C[C@H]1O.CC1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@@H](C)CCCCO)CC[C@@H]23)C[C@H]1O.CC1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@@H](C)CCCCO)CC[C@@H]23)C[C@H]1O.C[C@@H](CCCCO[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2C(=O)CCC[C@]12C
InChIInChI=1S/C38H70O2Si2.C28H39O2PSi.2C25H42O3.C25H40O3.C22H42O2Si/c1-28(18-15-16-25-39-41(11,12)36(4,5)6)33-22-23-34-32(19-17-24-38(33,34)10)21-20-31-26-29(2)30(3)35(27-31)40-42(13,14)37(7,8)9;1-22-20-24(21-27(23(22)2)30-32(6,7)28(3,4)5)18-19-31(29,25-14-10-8-11-15-25)26-16-12-9-13-17-26;3*1-17(7-4-5-14-26)21-11-12-22-20(8-6-13-25(21,22)3)10-9-19-15-23(27)18(2)24(28)16-19;1-17(11-8-9-16-24-25(6,7)21(2,3)4)18-13-14-19-20(23)12-10-15-22(18,19)5/h20-21,28-29,33-35H,3,15-19,22-27H2,1-2,4-14H3;8-18,22,27H,2,19-21H2,1,3-7H3;2*9-10,17-18,21-24,26-28H,4-8,11-16H2,1-3H3;9-10,17,21-24,26-28H,2,4-8,11-16H2,1,3H3;17-19H,8-16H2,1-7H3/b31-20-,32-21+;24-18-;2*19-9-,20-10+;20-10+;/t28-,29+,33+,34-,35+,38+;22-,27-;2*17-,18?,21+,22-,23+,24+,25+;17-,21+,22-,23+,24+,25+;17-,18+,19-,22+/m010000/s1
InChIKeyUMOBZNLNBGWZBV-GTRQXWTOSA-N
MW2618.30 g/mol
LogP41.10
Rot. Bonds41

About (1R,3aR,7aR)-1-[(2S)-6-[tert-butyl(dimethyl)silyl]oxyhexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;[(1R,3R,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-6-[tert-butyl(dimethyl)silyl]oxyhexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-3-methyl-2-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane;tert-butyl-[(1R,3R,5Z)-5-(2-diphenylphosphorylethylidene)-3-methyl-2-methylidenecyclohexyl]oxy-dimethylsilane;bis(trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-6-hydroxyhexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexane-1,3-diol);trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-6-hydroxyhexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol

(1R,3aR,7aR)-1-[(2S)-6-[tert-butyl(dimethyl)silyl]oxyhexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;[(1R,3R,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-6-[tert-butyl(dimethyl)silyl]oxyhexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-3-methyl-2-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane;tert-butyl-[(1R,3R,5Z)-5-(2-diphenylphosphorylethylidene)-3-methyl-2-methylidenecyclohexyl]oxy-dimethylsilane;bis(trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-6-hydroxyhexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexane-1,3-diol);trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-6-hydroxyhexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol (PubChem CID 161133991) has the molecular formula C163H275O15PSi4 and a molecular weight of 2618.30 g/mol. Its IUPAC name is (1R,3aR,7aR)-1-[(2S)-6-[tert-butyl(dimethyl)silyl]oxyhexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;[(1R,3R,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-6-[tert-butyl(dimethyl)silyl]oxyhexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-3-methyl-2-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane;tert-butyl-[(1R,3R,5Z)-5-(2-diphenylphosphorylethylidene)-3-methyl-2-methylidenecyclohexyl]oxy-dimethylsilane;bis(trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-6-hydroxyhexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexane-1,3-diol);trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-6-hydroxyhexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol.

Molecular Properties

Compound Name(1R,3aR,7aR)-1-[(2S)-6-[tert-butyl(dimethyl)silyl]oxyhexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;[(1R,3R,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-6-[tert-butyl(dimethyl)silyl]oxyhexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-3-methyl-2-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane;tert-butyl-[(1R,3R,5Z)-5-(2-diphenylphosphorylethylidene)-3-methyl-2-methylidenecyclohexyl]oxy-dimethylsilane;bis(trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-6-hydroxyhexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexane-1,3-diol);trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-6-hydroxyhexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
PubChem CID161133991
Molecular FormulaC163H275O15PSi4
Molecular Weight2618.30 g/mol
Exact Mass2615.96
IUPAC Name(1R,3aR,7aR)-1-[(2S)-6-[tert-butyl(dimethyl)silyl]oxyhexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;[(1R,3R,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-6-[tert-butyl(dimethyl)silyl]oxyhexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-3-methyl-2-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane;tert-butyl-[(1R,3R,5Z)-5-(2-diphenylphosphorylethylidene)-3-methyl-2-methylidenecyclohexyl]oxy-dimethylsilane;bis(trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-6-hydroxyhexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexane-1,3-diol);trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-6-hydroxyhexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
SMILESC=C1[C@H](C)C/C(=C/C=C2\CCC[C@]3(C)[C@@H]([C@@H](C)CCCCO[Si](C)(C)C(C)(C)C)CC[C@@H]23)C[C@H]1O[Si](C)(C)C(C)(C)C.C=C1[C@H](C)C/C(=C/CP(=O)(c2ccccc2)c2ccccc2)C[C@H]1O[Si](C)(C)C(C)(C)C.C=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@@H](C)CCCCO)CC[C@@H]23)C[C@H]1O.CC1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@@H](C)CCCCO)CC[C@@H]23)C[C@H]1O.CC1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@@H](C)CCCCO)CC[C@@H]23)C[C@H]1O.C[C@@H](CCCCO[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2C(=O)CCC[C@]12C
InChIInChI=1S/C38H70O2Si2.C28H39O2PSi.2C25H42O3.C25H40O3.C22H42O2Si/c1-28(18-15-16-25-39-41(11,12)36(4,5)6)33-22-23-34-32(19-17-24-38(33,34)10)21-20-31-26-29(2)30(3)35(27-31)40-42(13,14)37(7,8)9;1-22-20-24(21-27(23(22)2)30-32(6,7)28(3,4)5)18-19-31(29,25-14-10-8-11-15-25)26-16-12-9-13-17-26;3*1-17(7-4-5-14-26)21-11-12-22-20(8-6-13-25(21,22)3)10-9-19-15-23(27)18(2)24(28)16-19;1-17(11-8-9-16-24-25(6,7)21(2,3)4)18-13-14-19-20(23)12-10-15-22(18,19)5/h20-21,28-29,33-35H,3,15-19,22-27H2,1-2,4-14H3;8-18,22,27H,2,19-21H2,1,3-7H3;2*9-10,17-18,21-24,26-28H,4-8,11-16H2,1-3H3;9-10,17,21-24,26-28H,2,4-8,11-16H2,1,3H3;17-19H,8-16H2,1-7H3/b31-20-,32-21+;24-18-;2*19-9-,20-10+;20-10+;/t28-,29+,33+,34-,35+,38+;22-,27-;2*17-,18?,21+,22-,23+,24+,25+;17-,21+,22-,23+,24+,25+;17-,18+,19-,22+/m010000/s1
InChIKeyUMOBZNLNBGWZBV-GTRQXWTOSA-N
XLogP41.10
TPSA253.13 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds41
Heavy Atoms183
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002618.30
LogP ≤ 541.10
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (1R,3aR,7aR)-1-[(2S)-6-[tert-butyl(dimethyl)silyl]oxyhexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;[(1R,3R,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-6-[tert-butyl(dimethyl)silyl]oxyhexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-3-methyl-2-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane;tert-butyl-[(1R,3R,5Z)-5-(2-diphenylphosphorylethylidene)-3-methyl-2-methylidenecyclohexyl]oxy-dimethylsilane;bis(trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-6-hydroxyhexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexane-1,3-diol);trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-6-hydroxyhexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol with MolForge

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Launch Full Analysis

Related Compounds

(1R,3aR,7aR)-1-[(2S)-6-[tert-butyl(dimethyl)silyl]oxyhexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;trans-(1R,3R,5Z)-5-(2-diphenylphosphorylethylidene)-3-methyl-2-methylidenecyclohexan-1-ol;yttrium
CID 160674200
[(5S)-5-[(1R,3aS,7aR)-4-[2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hexoxy]-tert-butyl-dimethylsilane
CID 91374925
lithium;(3aR,7aR)-7a-methyl-1-[(2S)-6-methyl-6-triethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;(3aR,7aR)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;[(6S)-6-[(4E,7aR)-4-[2-[(3R,5R)-3,5-dimethyl-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-yl]oxy-triethylsilane;butane;chloro(triethyl)silane;[2-[(3R,5R)-3,5-dimethyl-4-methylidenecyclohexylidene]ethyl-phenylphosphoryl]benzene;methane;trans-(1R,3R)-5-[(2E)-2-[(7aR)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 161444263
(3aR,7aR)-1-[(2S)-6-ethyl-6-methyloctan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;[2-[(3R,5R)-3,5-dimethyl-4-methylidenecyclohexylidene]ethyl-phenylphosphoryl]benzene
CID 91579869
trans-(1R,3R)-5-[(2E)-2-[(1R,7aR)-1-[(2R)-6-hydroxyhexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 89289828
(6S)-6-[(4E,7aR)-4-[2-[(5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,10-dimethyl-2,10-bis(trimethylsilyloxy)undecan-3-one;(6S)-6-[(4E,7aR)-4-[(2Z)-2-[(3S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,10-dimethyl-2,10-bis(trimethylsilyloxy)undecan-3-one;(7aR)-1-[(6S)-2,10-dimethyl-3-oxo-2,10-bis(trimethylsilyloxy)undecan-6-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;tert-butyl-[(1R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(2-diphenylphosphorylethylidene)cyclohexyl]oxy-dimethylsilane;tert-butyl-[(1S,3Z)-5-[tert-butyl(dimethyl)silyl]oxy-3-(2-diphenylphosphorylethylidene)-2-methylidenecyclohexyl]oxy-dimethylsilane
CID 159618522
[(1S,3R)-5-[(2E)-2-[(3aS,7aR)-7a-methyl-1-[(2S)-pentan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-3-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane
CID 91866006
[(1R,3R)-5-[2-[(3aS,7aR)-7a-methyl-1-[(2S)-pentan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-3-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane
CID 91264027
(2S)-2-[(4E,7aR)-4-[2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propan-1-ol
CID 58887406
(3aR,7aR)-7a-methyl-1-[(2S)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;bis(trans-(1R,3R)-5-[(2E)-2-[(3aS,7aR)-7a-methyl-1-[(2S)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol);trans-(1R,3R)-2-methylidene-5-propylidenecyclohexane-1,3-diol;hexakis(yttrium)
CID 160967736
(3S)-3-[(4E)-4-[2-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butanenitrile
CID 134984740
[(1R,5R)-3-[2-[(7aR)-1-[(2S)-1-diphenylphosphorylpropan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]oxycyclohexyl] acetate
CID 123741051

Frequently Asked Questions

What is the IUPAC name of (1R,3aR,7aR)-1-[(2S)-6-[tert-butyl(dimethyl)silyl]oxyhexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;[(1R,3R,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-6-[tert-butyl(dimethyl)silyl]oxyhexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-3-methyl-2-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane;tert-butyl-[(1R,3R,5Z)-5-(2-diphenylphosphorylethylidene)-3-methyl-2-methylidenecyclohexyl]oxy-dimethylsilane;bis(trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-6-hydroxyhexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexane-1,3-diol);trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-6-hydroxyhexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol?
The IUPAC name of (1R,3aR,7aR)-1-[(2S)-6-[tert-butyl(dimethyl)silyl]oxyhexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;[(1R,3R,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-6-[tert-butyl(dimethyl)silyl]oxyhexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-3-methyl-2-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane;tert-butyl-[(1R,3R,5Z)-5-(2-diphenylphosphorylethylidene)-3-methyl-2-methylidenecyclohexyl]oxy-dimethylsilane;bis(trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-6-hydroxyhexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexane-1,3-diol);trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-6-hydroxyhexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol (CID 161133991) is (1R,3aR,7aR)-1-[(2S)-6-[tert-butyl(dimethyl)silyl]oxyhexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;[(1R,3R,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-6-[tert-butyl(dimethyl)silyl]oxyhexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-3-methyl-2-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane;tert-butyl-[(1R,3R,5Z)-5-(2-diphenylphosphorylethylidene)-3-methyl-2-methylidenecyclohexyl]oxy-dimethylsilane;bis(trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-6-hydroxyhexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexane-1,3-diol);trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-6-hydroxyhexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol.
What is the SMILES notation for (1R,3aR,7aR)-1-[(2S)-6-[tert-butyl(dimethyl)silyl]oxyhexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;[(1R,3R,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-6-[tert-butyl(dimethyl)silyl]oxyhexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-3-methyl-2-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane;tert-butyl-[(1R,3R,5Z)-5-(2-diphenylphosphorylethylidene)-3-methyl-2-methylidenecyclohexyl]oxy-dimethylsilane;bis(trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-6-hydroxyhexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexane-1,3-diol);trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-6-hydroxyhexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol?
The canonical SMILES for (1R,3aR,7aR)-1-[(2S)-6-[tert-butyl(dimethyl)silyl]oxyhexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;[(1R,3R,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-6-[tert-butyl(dimethyl)silyl]oxyhexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-3-methyl-2-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane;tert-butyl-[(1R,3R,5Z)-5-(2-diphenylphosphorylethylidene)-3-methyl-2-methylidenecyclohexyl]oxy-dimethylsilane;bis(trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-6-hydroxyhexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexane-1,3-diol);trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-6-hydroxyhexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol is C=C1[C@H](C)C/C(=C/C=C2\CCC[C@]3(C)[C@@H]([C@@H](C)CCCCO[Si](C)(C)C(C)(C)C)CC[C@@H]23)C[C@H]1O[Si](C)(C)C(C)(C)C.C=C1[C@H](C)C/C(=C/CP(=O)(c2ccccc2)c2ccccc2)C[C@H]1O[Si](C)(C)C(C)(C)C.C=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@@H](C)CCCCO)CC[C@@H]23)C[C@H]1O.CC1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@@H](C)CCCCO)CC[C@@H]23)C[C@H]1O.CC1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@@H](C)CCCCO)CC[C@@H]23)C[C@H]1O.C[C@@H](CCCCO[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2C(=O)CCC[C@]12C.
What is the InChIKey of (1R,3aR,7aR)-1-[(2S)-6-[tert-butyl(dimethyl)silyl]oxyhexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;[(1R,3R,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-6-[tert-butyl(dimethyl)silyl]oxyhexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-3-methyl-2-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane;tert-butyl-[(1R,3R,5Z)-5-(2-diphenylphosphorylethylidene)-3-methyl-2-methylidenecyclohexyl]oxy-dimethylsilane;bis(trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-6-hydroxyhexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexane-1,3-diol);trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-6-hydroxyhexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol?
The InChIKey is UMOBZNLNBGWZBV-GTRQXWTOSA-N. The full InChI is InChI=1S/C38H70O2Si2.C28H39O2PSi.2C25H42O3.C25H40O3.C22H42O2Si/c1-28(18-15-16-25-39-41(11,12)36(4,5)6)33-22-23-34-32(19-17-24-38(33,34)10)21-20-31-26-29(2)30(3)35(27-31)40-42(13,14)37(7,8)9;1-22-20-24(21-27(23(22)2)30-32(6,7)28(3,4)5)18-19-31(29,25-14-10-8-11-15-25)26-16-12-9-13-17-26;3*1-17(7-4-5-14-26)21-11-12-22-20(8-6-13-25(21,22)3)10-9-19-15-23(27)18(2)24(28)16-19;1-17(11-8-9-16-24-25(6,7)21(2,3)4)18-13-14-19-20(23)12-10-15-22(18,19)5/h20-21,28-29,33-35H,3,15-19,22-27H2,1-2,4-14H3;8-18,22,27H,2,19-21H2,1,3-7H3;2*9-10,17-18,21-24,26-28H,4-8,11-16H2,1-3H3;9-10,17,21-24,26-28H,2,4-8,11-16H2,1,3H3;17-19H,8-16H2,1-7H3/b31-20-,32-21+;24-18-;2*19-9-,20-10+;20-10+;/t28-,29+,33+,34-,35+,38+;22-,27-;2*17-,18?,21+,22-,23+,24+,25+;17-,21+,22-,23+,24+,25+;17-,18+,19-,22+/m010000/s1.
What are the key properties of (1R,3aR,7aR)-1-[(2S)-6-[tert-butyl(dimethyl)silyl]oxyhexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;[(1R,3R,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-6-[tert-butyl(dimethyl)silyl]oxyhexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-3-methyl-2-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane;tert-butyl-[(1R,3R,5Z)-5-(2-diphenylphosphorylethylidene)-3-methyl-2-methylidenecyclohexyl]oxy-dimethylsilane;bis(trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-6-hydroxyhexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexane-1,3-diol);trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-6-hydroxyhexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol?
(1R,3aR,7aR)-1-[(2S)-6-[tert-butyl(dimethyl)silyl]oxyhexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;[(1R,3R,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-6-[tert-butyl(dimethyl)silyl]oxyhexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-3-methyl-2-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane;tert-butyl-[(1R,3R,5Z)-5-(2-diphenylphosphorylethylidene)-3-methyl-2-methylidenecyclohexyl]oxy-dimethylsilane;bis(trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-6-hydroxyhexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexane-1,3-diol);trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-6-hydroxyhexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol has a molecular weight of 2618.30 g/mol, XLogP of 41.10, 41 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,7aR)-1-[(2S)-6-[tert-butyl(dimethyl)silyl]oxyhexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;[(1R,3R,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-6-[tert-butyl(dimethyl)silyl]oxyhexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-3-methyl-2-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane;tert-butyl-[(1R,3R,5Z)-5-(2-diphenylphosphorylethylidene)-3-methyl-2-methylidenecyclohexyl]oxy-dimethylsilane;bis(trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-6-hydroxyhexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexane-1,3-diol);trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-6-hydroxyhexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol is sourced from PubChem (CID 161133991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).