(1S,3Z)-3-[(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-methylidenecyclohexan-1-ol

C28H42F2O3S — CID 53329824

IUPAC(1S,3Z)-3-[(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-methylidenecyclohexan-1-ol
SMILESC=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)C([C@H](C)CCC(F)(F)S(=O)(=O)C(C)(C)C)=CC[C@@H]12
InChIInChI=1S/C28H42F2O3S/c1-19-9-12-23(31)18-22(19)11-10-21-8-7-16-27(6)24(13-14-25(21)27)20(2)15-17-28(29,30)34(32,33)26(3,4)5/h10-11,13,20,23,25,31H,1,7-9,12,14-18H2,2-6H3/b21-10+,22-11-/t20-,23+,25+,27-/m1/s1
InChIKeyQDWSTLDECDLSRR-NEOAKWAASA-N
MW496.70 g/mol
LogP7.30
Rot. Bonds6

About (1S,3Z)-3-[(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-methylidenecyclohexan-1-ol

(1S,3Z)-3-[(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-methylidenecyclohexan-1-ol (PubChem CID 53329824) has the molecular formula C28H42F2O3S and a molecular weight of 496.70 g/mol. Its IUPAC name is (1S,3Z)-3-[(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-methylidenecyclohexan-1-ol.

Molecular Properties

Compound Name(1S,3Z)-3-[(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-methylidenecyclohexan-1-ol
PubChem CID53329824
Molecular FormulaC28H42F2O3S
Molecular Weight496.70 g/mol
Exact Mass496.28
IUPAC Name(1S,3Z)-3-[(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-methylidenecyclohexan-1-ol
SMILESC=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)C([C@H](C)CCC(F)(F)S(=O)(=O)C(C)(C)C)=CC[C@@H]12
InChIInChI=1S/C28H42F2O3S/c1-19-9-12-23(31)18-22(19)11-10-21-8-7-16-27(6)24(13-14-25(21)27)20(2)15-17-28(29,30)34(32,33)26(3,4)5/h10-11,13,20,23,25,31H,1,7-9,12,14-18H2,2-6H3/b21-10+,22-11-/t20-,23+,25+,27-/m1/s1
InChIKeyQDWSTLDECDLSRR-NEOAKWAASA-N
XLogP7.30
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.70
LogP ≤ 57.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,3Z)-3-[(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-methylidenecyclohexan-1-ol?
The IUPAC name of (1S,3Z)-3-[(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-methylidenecyclohexan-1-ol (CID 53329824) is (1S,3Z)-3-[(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-methylidenecyclohexan-1-ol.
What is the SMILES notation for (1S,3Z)-3-[(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-methylidenecyclohexan-1-ol?
The canonical SMILES for (1S,3Z)-3-[(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-methylidenecyclohexan-1-ol is C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)C([C@H](C)CCC(F)(F)S(=O)(=O)C(C)(C)C)=CC[C@@H]12.
What is the InChIKey of (1S,3Z)-3-[(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-methylidenecyclohexan-1-ol?
The InChIKey is QDWSTLDECDLSRR-NEOAKWAASA-N. The full InChI is InChI=1S/C28H42F2O3S/c1-19-9-12-23(31)18-22(19)11-10-21-8-7-16-27(6)24(13-14-25(21)27)20(2)15-17-28(29,30)34(32,33)26(3,4)5/h10-11,13,20,23,25,31H,1,7-9,12,14-18H2,2-6H3/b21-10+,22-11-/t20-,23+,25+,27-/m1/s1.
What are the key properties of (1S,3Z)-3-[(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-methylidenecyclohexan-1-ol?
(1S,3Z)-3-[(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-methylidenecyclohexan-1-ol has a molecular weight of 496.70 g/mol, XLogP of 7.30, 6 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,7aS)-1-[(2R)-5-tert-butylsulfonyl-5,5-difluoropentan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol is sourced from PubChem (CID 53329824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).