(1R,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2S)-1-(4-methylphenyl)sulfonylpropan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]-4-methylidenecyclohexan-1-ol

C35H54O3SSi — CID 88598460

IUPAC(1R,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2S)-1-(4-methylphenyl)sulfonylpropan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]-4-methylidenecyclohexan-1-ol
SMILESC=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CS(=O)(=O)c4ccc(C)cc4)CC[C@@H]23)C[C@@H](O)CC1[Si](C)(C)C(C)(C)C
InChIInChI=1S/C35H54O3SSi/c1-24-12-16-30(17-13-24)39(37,38)23-25(2)31-18-19-32-27(11-10-20-35(31,32)7)14-15-28-21-29(36)22-33(26(28)3)40(8,9)34(4,5)6/h12-17,25,29,31-33,36H,3,10-11,18-23H2,1-2,4-9H3/b27-14+,28-15-/t25-,29-,31-,32+,33?,35-/m1/s1
InChIKeyHNSQLOXLJCZFTE-YIQCRNEXSA-N
MW582.97 g/mol
LogP9.06
Rot. Bonds6

About (1R,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2S)-1-(4-methylphenyl)sulfonylpropan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]-4-methylidenecyclohexan-1-ol

(1R,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2S)-1-(4-methylphenyl)sulfonylpropan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]-4-methylidenecyclohexan-1-ol (PubChem CID 88598460) has the molecular formula C35H54O3SSi and a molecular weight of 582.97 g/mol. Its IUPAC name is (1R,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2S)-1-(4-methylphenyl)sulfonylpropan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]-4-methylidenecyclohexan-1-ol.

Molecular Properties

Compound Name(1R,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2S)-1-(4-methylphenyl)sulfonylpropan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]-4-methylidenecyclohexan-1-ol
PubChem CID88598460
Molecular FormulaC35H54O3SSi
Molecular Weight582.97 g/mol
Exact Mass582.36
IUPAC Name(1R,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2S)-1-(4-methylphenyl)sulfonylpropan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]-4-methylidenecyclohexan-1-ol
SMILESC=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CS(=O)(=O)c4ccc(C)cc4)CC[C@@H]23)C[C@@H](O)CC1[Si](C)(C)C(C)(C)C
InChIInChI=1S/C35H54O3SSi/c1-24-12-16-30(17-13-24)39(37,38)23-25(2)31-18-19-32-27(11-10-20-35(31,32)7)14-15-28-21-29(36)22-33(26(28)3)40(8,9)34(4,5)6/h12-17,25,29,31-33,36H,3,10-11,18-23H2,1-2,4-9H3/b27-14+,28-15-/t25-,29-,31-,32+,33?,35-/m1/s1
InChIKeyHNSQLOXLJCZFTE-YIQCRNEXSA-N
XLogP9.06
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.97
LogP ≤ 59.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2S)-1-(4-methylphenyl)sulfonylpropan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]-4-methylidenecyclohexan-1-ol?
The IUPAC name of (1R,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2S)-1-(4-methylphenyl)sulfonylpropan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]-4-methylidenecyclohexan-1-ol (CID 88598460) is (1R,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2S)-1-(4-methylphenyl)sulfonylpropan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]-4-methylidenecyclohexan-1-ol.
What is the SMILES notation for (1R,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2S)-1-(4-methylphenyl)sulfonylpropan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]-4-methylidenecyclohexan-1-ol?
The canonical SMILES for (1R,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2S)-1-(4-methylphenyl)sulfonylpropan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]-4-methylidenecyclohexan-1-ol is C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CS(=O)(=O)c4ccc(C)cc4)CC[C@@H]23)C[C@@H](O)CC1[Si](C)(C)C(C)(C)C.
What is the InChIKey of (1R,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2S)-1-(4-methylphenyl)sulfonylpropan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]-4-methylidenecyclohexan-1-ol?
The InChIKey is HNSQLOXLJCZFTE-YIQCRNEXSA-N. The full InChI is InChI=1S/C35H54O3SSi/c1-24-12-16-30(17-13-24)39(37,38)23-25(2)31-18-19-32-27(11-10-20-35(31,32)7)14-15-28-21-29(36)22-33(26(28)3)40(8,9)34(4,5)6/h12-17,25,29,31-33,36H,3,10-11,18-23H2,1-2,4-9H3/b27-14+,28-15-/t25-,29-,31-,32+,33?,35-/m1/s1.
What are the key properties of (1R,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2S)-1-(4-methylphenyl)sulfonylpropan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]-4-methylidenecyclohexan-1-ol?
(1R,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2S)-1-(4-methylphenyl)sulfonylpropan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]-4-methylidenecyclohexan-1-ol has a molecular weight of 582.97 g/mol, XLogP of 9.06, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2S)-1-(4-methylphenyl)sulfonylpropan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]-4-methylidenecyclohexan-1-ol is sourced from PubChem (CID 88598460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).