(1S,3Z)-3-[(2E)-2-[(3aS)-1-[(E,2R)-5-tert-butylsulfonyl-5-fluoropent-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-methyl-4-methylidenecyclohexan-1-ol

C29H43FO3S — CID 142019843

IUPAC(1S,3Z)-3-[(2E)-2-[(3aS)-1-[(E,2R)-5-tert-butylsulfonyl-5-fluoropent-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-methyl-4-methylidenecyclohexan-1-ol
SMILESC=C1/C(=C\C=C2/CCCC3(C)C([C@H](C)C/C=C(\F)S(=O)(=O)C(C)(C)C)=CC[C@@H]23)C[C@@H](O)CC1C
InChIInChI=1S/C29H43FO3S/c1-19(10-15-27(30)34(32,33)28(4,5)6)25-13-14-26-22(9-8-16-29(25,26)7)11-12-23-18-24(31)17-20(2)21(23)3/h11-13,15,19-20,24,26,31H,3,8-10,14,16-18H2,1-2,4-7H3/b22-11+,23-12-,27-15+/t19-,20?,24+,26+,29?/m1/s1
InChIKeyAFGTVKBZPKCVDI-JMLIXLRYSA-N
MW490.73 g/mol
LogP7.37
Rot. Bonds5

About (1S,3Z)-3-[(2E)-2-[(3aS)-1-[(E,2R)-5-tert-butylsulfonyl-5-fluoropent-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-methyl-4-methylidenecyclohexan-1-ol

(1S,3Z)-3-[(2E)-2-[(3aS)-1-[(E,2R)-5-tert-butylsulfonyl-5-fluoropent-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-methyl-4-methylidenecyclohexan-1-ol (PubChem CID 142019843) has the molecular formula C29H43FO3S and a molecular weight of 490.73 g/mol. Its IUPAC name is (1S,3Z)-3-[(2E)-2-[(3aS)-1-[(E,2R)-5-tert-butylsulfonyl-5-fluoropent-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-methyl-4-methylidenecyclohexan-1-ol.

Molecular Properties

Compound Name(1S,3Z)-3-[(2E)-2-[(3aS)-1-[(E,2R)-5-tert-butylsulfonyl-5-fluoropent-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-methyl-4-methylidenecyclohexan-1-ol
PubChem CID142019843
Molecular FormulaC29H43FO3S
Molecular Weight490.73 g/mol
Exact Mass490.29
IUPAC Name(1S,3Z)-3-[(2E)-2-[(3aS)-1-[(E,2R)-5-tert-butylsulfonyl-5-fluoropent-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-methyl-4-methylidenecyclohexan-1-ol
SMILESC=C1/C(=C\C=C2/CCCC3(C)C([C@H](C)C/C=C(\F)S(=O)(=O)C(C)(C)C)=CC[C@@H]23)C[C@@H](O)CC1C
InChIInChI=1S/C29H43FO3S/c1-19(10-15-27(30)34(32,33)28(4,5)6)25-13-14-26-22(9-8-16-29(25,26)7)11-12-23-18-24(31)17-20(2)21(23)3/h11-13,15,19-20,24,26,31H,3,8-10,14,16-18H2,1-2,4-7H3/b22-11+,23-12-,27-15+/t19-,20?,24+,26+,29?/m1/s1
InChIKeyAFGTVKBZPKCVDI-JMLIXLRYSA-N
XLogP7.37
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.73
LogP ≤ 57.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,3Z)-3-[(2E)-2-[(3aS)-1-[(E,2R)-5-tert-butylsulfonyl-5-fluoropent-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-methyl-4-methylidenecyclohexan-1-ol with MolForge

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Related Compounds

trans-(1R,3S,5E)-5-[(2Z)-2-[(3aS,7aS)-1-[(2R)-5-tert-butylsulfonyl-5,5-difluoropentan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 44343443
(5E)-5-[(2Z)-2-[(3aS,7aS)-1-[(Z,2R)-5-tert-butylsulfonyl-5-fluoropent-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 44343115
trans-(1S,3R,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(Z,2R)-5-tert-butylsulfonyl-5-fluoropent-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 10028635
trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(Z,2R)-5-tert-butylsulfonyl-5-fluoropent-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 10345559
trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(E,2R)-5-tert-butylsulfonyl-5-fluoropent-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 10577101
trans-(1S,3R,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(E,2R)-5-tert-butylsulfonyl-5-fluoropent-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 10601211
(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(2R)-5-tert-butylsulfonyl-5,5-difluoropentan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 10625587
(3aR,4S,7aS)-1-[(E,2R)-5-tert-butylsulfonyl-5-fluoropent-4-en-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol
CID 10666126
(1S,3R,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(2R)-5-tert-butylsulfonyl-5,5-difluoropentan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 10768094
(3aR,4S,7aS)-1-[(2R)-5-tert-butylsulfonyl-5,5-difluoropentan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol
CID 10785929
(3Z)-3-[(2E)-2-[1-(5-tert-butylsulfonyl-5,5-difluoropentan-2-yl)-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
CID 53329481
(3Z)-3-[(2E)-2-[1-[(E)-5-tert-butylsulfonyl-5-fluoropent-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
CID 53329660

Frequently Asked Questions

What is the IUPAC name of (1S,3Z)-3-[(2E)-2-[(3aS)-1-[(E,2R)-5-tert-butylsulfonyl-5-fluoropent-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-methyl-4-methylidenecyclohexan-1-ol?
The IUPAC name of (1S,3Z)-3-[(2E)-2-[(3aS)-1-[(E,2R)-5-tert-butylsulfonyl-5-fluoropent-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-methyl-4-methylidenecyclohexan-1-ol (CID 142019843) is (1S,3Z)-3-[(2E)-2-[(3aS)-1-[(E,2R)-5-tert-butylsulfonyl-5-fluoropent-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-methyl-4-methylidenecyclohexan-1-ol.
What is the SMILES notation for (1S,3Z)-3-[(2E)-2-[(3aS)-1-[(E,2R)-5-tert-butylsulfonyl-5-fluoropent-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-methyl-4-methylidenecyclohexan-1-ol?
The canonical SMILES for (1S,3Z)-3-[(2E)-2-[(3aS)-1-[(E,2R)-5-tert-butylsulfonyl-5-fluoropent-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-methyl-4-methylidenecyclohexan-1-ol is C=C1/C(=C\C=C2/CCCC3(C)C([C@H](C)C/C=C(\F)S(=O)(=O)C(C)(C)C)=CC[C@@H]23)C[C@@H](O)CC1C.
What is the InChIKey of (1S,3Z)-3-[(2E)-2-[(3aS)-1-[(E,2R)-5-tert-butylsulfonyl-5-fluoropent-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-methyl-4-methylidenecyclohexan-1-ol?
The InChIKey is AFGTVKBZPKCVDI-JMLIXLRYSA-N. The full InChI is InChI=1S/C29H43FO3S/c1-19(10-15-27(30)34(32,33)28(4,5)6)25-13-14-26-22(9-8-16-29(25,26)7)11-12-23-18-24(31)17-20(2)21(23)3/h11-13,15,19-20,24,26,31H,3,8-10,14,16-18H2,1-2,4-7H3/b22-11+,23-12-,27-15+/t19-,20?,24+,26+,29?/m1/s1.
What are the key properties of (1S,3Z)-3-[(2E)-2-[(3aS)-1-[(E,2R)-5-tert-butylsulfonyl-5-fluoropent-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-methyl-4-methylidenecyclohexan-1-ol?
(1S,3Z)-3-[(2E)-2-[(3aS)-1-[(E,2R)-5-tert-butylsulfonyl-5-fluoropent-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-methyl-4-methylidenecyclohexan-1-ol has a molecular weight of 490.73 g/mol, XLogP of 7.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3Z)-3-[(2E)-2-[(3aS)-1-[(E,2R)-5-tert-butylsulfonyl-5-fluoropent-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-methyl-4-methylidenecyclohexan-1-ol is sourced from PubChem (CID 142019843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).