cis-(1S,3Z,5S)-3-[(2E)-2-[(3aS,7aS)-1-[(2R)-5,5-difluoro-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-(hydroxymethyl)-4-methylidenecyclohexan-1-ol

C28H42F2O3 — CID 10718964

About cis-(1S,3Z,5S)-3-[(2E)-2-[(3aS,7aS)-1-[(2R)-5,5-difluoro-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-(hydroxymethyl)-4-methylidenecyclohexan-1-ol

cis-(1S,3Z,5S)-3-[(2E)-2-[(3aS,7aS)-1-[(2R)-5,5-difluoro-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-(hydroxymethyl)-4-methylidenecyclohexan-1-ol (PubChem CID 10718964) has the molecular formula C28H42F2O3 and a molecular weight of 464.64 g/mol. Its IUPAC name is cis-(1S,3Z,5S)-3-[(2E)-2-[(3aS,7aS)-1-[(2R)-5,5-difluoro-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-(hydroxymethyl)-4-methylidenecyclohexan-1-ol.

Molecular Properties

• Compound Name: cis-(1S,3Z,5S)-3-[(2E)-2-[(3aS,7aS)-1-[(2R)-5,5-difluoro-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-(hydroxymethyl)-4-methylidenecyclohexan-1-ol
• PubChem CID: 10718964
• Molecular Formula: C28H42F2O3
• Molecular Weight: 464.64 g/mol
• Exact Mass: 464.31
• IUPAC Name: cis-(1S,3Z,5S)-3-[(2E)-2-[(3aS,7aS)-1-[(2R)-5,5-difluoro-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-(hydroxymethyl)-4-methylidenecyclohexan-1-ol
• SMILES: C=C1/C(=C\C=C2/CCC[C@]3(C)C([C@H](C)CCC(F)(F)C(C)(C)O)=CC[C@@H]23)C[C@@H](O)C[C@@H]1CO
• InChI: InChI=1S/C28H42F2O3/c1-18(12-14-28(29,30)26(3,4)33)24-10-11-25-20(7-6-13-27(24,25)5)8-9-21-15-23(32)16-22(17-31)19(21)2/h8-10,18,22-23,25,31-33H,2,6-7,11-17H2,1,3-5H3/b20-8+,21-9-/t18-,22-,23-,25+,27-/m1/s1
• InChIKey: QVFXUBSAAJTNDC-DNZCPTCHSA-N
• XLogP: 6.12
• TPSA: 60.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.64
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	3
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 cis-(1S,3Z,5S)-3-[(2E)-2-[(3aS,7aS)-1-[(2R)-5,5-difluoro-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-(hydroxymethyl)-4-methylidenecyclohexan-1-ol?

The IUPAC name of cis-(1S,3Z,5S)-3-[(2E)-2-[(3aS,7aS)-1-[(2R)-5,5-difluoro-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-(hydroxymethyl)-4-methylidenecyclohexan-1-ol (CID 10718964) is cis-(1S,3Z,5S)-3-[(2E)-2-[(3aS,7aS)-1-[(2R)-5,5-difluoro-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-(hydroxymethyl)-4-methylidenecyclohexan-1-ol.

What is the SMILES notation for cis-(1S,3Z,5S)-3-[(2E)-2-[(3aS,7aS)-1-[(2R)-5,5-difluoro-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-(hydroxymethyl)-4-methylidenecyclohexan-1-ol?

The canonical SMILES for cis-(1S,3Z,5S)-3-[(2E)-2-[(3aS,7aS)-1-[(2R)-5,5-difluoro-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-(hydroxymethyl)-4-methylidenecyclohexan-1-ol is C=C1/C(=C\C=C2/CCC[C@]3(C)C([C@H](C)CCC(F)(F)C(C)(C)O)=CC[C@@H]23)C[C@@H](O)C[C@@H]1CO.

What is the InChIKey of cis-(1S,3Z,5S)-3-[(2E)-2-[(3aS,7aS)-1-[(2R)-5,5-difluoro-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-(hydroxymethyl)-4-methylidenecyclohexan-1-ol?

The InChIKey is QVFXUBSAAJTNDC-DNZCPTCHSA-N. The full InChI is InChI=1S/C28H42F2O3/c1-18(12-14-28(29,30)26(3,4)33)24-10-11-25-20(7-6-13-27(24,25)5)8-9-21-15-23(32)16-22(17-31)19(21)2/h8-10,18,22-23,25,31-33H,2,6-7,11-17H2,1,3-5H3/b20-8+,21-9-/t18-,22-,23-,25+,27-/m1/s1.

What are the key properties of cis-(1S,3Z,5S)-3-[(2E)-2-[(3aS,7aS)-1-[(2R)-5,5-difluoro-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-(hydroxymethyl)-4-methylidenecyclohexan-1-ol?

cis-(1S,3Z,5S)-3-[(2E)-2-[(3aS,7aS)-1-[(2R)-5,5-difluoro-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-(hydroxymethyl)-4-methylidenecyclohexan-1-ol has a molecular weight of 464.64 g/mol, XLogP of 6.12, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1S,3Z,5S)-3-[(2E)-2-[(3aS,7aS)-1-[(2R)-5,5-difluoro-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-(hydroxymethyl)-4-methylidenecyclohexan-1-ol is sourced from PubChem (CID 10718964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).