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

C29H43FO3S — CID 53330522

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

(1S,3Z)-3-[(2E)-2-[(3aS)-1-[(E,2R)-5-tert-butylsulfonyl-5-fluorohex-3-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol (PubChem CID 53330522) 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-fluorohex-3-en-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)-1-[(E,2R)-5-tert-butylsulfonyl-5-fluorohex-3-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
• PubChem CID: 53330522
• Molecular Formula: C29H43FO3S
• Molecular Weight: 490.73 g/mol
• Exact Mass: 490.29
• IUPAC Name: (1S,3Z)-3-[(2E)-2-[(3aS)-1-[(E,2R)-5-tert-butylsulfonyl-5-fluorohex-3-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
• SMILES: C=C1CC[C@H](O)C/C1=C/C=C1\CCCC2(C)C([C@H](C)/C=C/C(C)(F)S(=O)(=O)C(C)(C)C)=CC[C@@H]12
• InChI: InChI=1S/C29H43FO3S/c1-20-10-13-24(31)19-23(20)12-11-22-9-8-17-28(6)25(14-15-26(22)28)21(2)16-18-29(7,30)34(32,33)27(3,4)5/h11-12,14,16,18,21,24,26,31H,1,8-10,13,15,17,19H2,2-7H3/b18-16+,22-11+,23-12-/t21-,24+,26+,28?,29?/m1/s1
• InChIKey: YEDGBQOMZNYGLT-ZQSAUJKQSA-N
• XLogP: 7.17
• TPSA: 54.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.73
LogP ≤ 5	7.17
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 (1S,3Z)-3-[(2E)-2-[(3aS)-1-[(E,2R)-5-tert-butylsulfonyl-5-fluorohex-3-en-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)-1-[(E,2R)-5-tert-butylsulfonyl-5-fluorohex-3-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol (CID 53330522) is (1S,3Z)-3-[(2E)-2-[(3aS)-1-[(E,2R)-5-tert-butylsulfonyl-5-fluorohex-3-en-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)-1-[(E,2R)-5-tert-butylsulfonyl-5-fluorohex-3-en-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)-1-[(E,2R)-5-tert-butylsulfonyl-5-fluorohex-3-en-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\CCCC2(C)C([C@H](C)/C=C/C(C)(F)S(=O)(=O)C(C)(C)C)=CC[C@@H]12.

What is the InChIKey of (1S,3Z)-3-[(2E)-2-[(3aS)-1-[(E,2R)-5-tert-butylsulfonyl-5-fluorohex-3-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol?

The InChIKey is YEDGBQOMZNYGLT-ZQSAUJKQSA-N. The full InChI is InChI=1S/C29H43FO3S/c1-20-10-13-24(31)19-23(20)12-11-22-9-8-17-28(6)25(14-15-26(22)28)21(2)16-18-29(7,30)34(32,33)27(3,4)5/h11-12,14,16,18,21,24,26,31H,1,8-10,13,15,17,19H2,2-7H3/b18-16+,22-11+,23-12-/t21-,24+,26+,28?,29?/m1/s1.

What are the key properties of (1S,3Z)-3-[(2E)-2-[(3aS)-1-[(E,2R)-5-tert-butylsulfonyl-5-fluorohex-3-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol?

(1S,3Z)-3-[(2E)-2-[(3aS)-1-[(E,2R)-5-tert-butylsulfonyl-5-fluorohex-3-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol has a molecular weight of 490.73 g/mol, XLogP of 7.17, 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-fluorohex-3-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol is sourced from PubChem (CID 53330522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).