(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

C28H42F2O3S — CID 53329481

About (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

(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 (PubChem CID 53329481) has the molecular formula C28H42F2O3S and a molecular weight of 496.70 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 53329481
• Molecular Formula: C28H42F2O3S
• Molecular Weight: 496.70 g/mol
• Exact Mass: 496.28
• IUPAC Name: (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
• SMILES: C=C1CCC(O)C/C1=C/C=C1\CCCC2(C)C(C(C)CCC(F)(F)S(=O)(=O)C(C)(C)C)=CCC12
• InChI: 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-
• InChIKey: QDWSTLDECDLSRR-STRHEEPSSA-N
• XLogP: 7.30
• TPSA: 54.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.70
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is C=C1CCC(O)C/C1=C/C=C1\CCCC2(C)C(C(C)CCC(F)(F)S(=O)(=O)C(C)(C)C)=CCC12.

What is the InChIKey of (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?

The InChIKey is QDWSTLDECDLSRR-STRHEEPSSA-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-.

What are the key properties of (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?

(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 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 (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 is sourced from PubChem (CID 53329481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).