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

C27H43FO2 — CID 171037340

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

(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,4R)-4-fluoro-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol (PubChem CID 171037340) has the molecular formula C27H43FO2 and a molecular weight of 418.64 g/mol. Its IUPAC name is (1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,4R)-4-fluoro-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol.

Molecular Properties

• Compound Name: (1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,4R)-4-fluoro-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
• PubChem CID: 171037340
• Molecular Formula: C27H43FO2
• Molecular Weight: 418.64 g/mol
• Exact Mass: 418.32
• IUPAC Name: (1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,4R)-4-fluoro-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
• SMILES: C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)C[C@@H](F)CC(C)(C)O)CC[C@@H]12
• InChI: InChI=1S/C27H43FO2/c1-18-8-11-23(29)16-21(18)10-9-20-7-6-14-27(5)24(12-13-25(20)27)19(2)15-22(28)17-26(3,4)30/h9-10,19,22-25,29-30H,1,6-8,11-17H2,2-5H3/b20-9+,21-10-/t19-,22-,23+,24-,25+,27-/m1/s1
• InChIKey: GFRHQHOVEZIWBD-VCAQAZSGSA-N
• XLogP: 6.68
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.64
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,4R)-4-fluoro-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol?

The IUPAC name of (1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,4R)-4-fluoro-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol (CID 171037340) is (1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,4R)-4-fluoro-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol.

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

The canonical SMILES for (1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,4R)-4-fluoro-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol is C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)C[C@@H](F)CC(C)(C)O)CC[C@@H]12.

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

The InChIKey is GFRHQHOVEZIWBD-VCAQAZSGSA-N. The full InChI is InChI=1S/C27H43FO2/c1-18-8-11-23(29)16-21(18)10-9-20-7-6-14-27(5)24(12-13-25(20)27)19(2)15-22(28)17-26(3,4)30/h9-10,19,22-25,29-30H,1,6-8,11-17H2,2-5H3/b20-9+,21-10-/t19-,22-,23+,24-,25+,27-/m1/s1.

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

(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,4R)-4-fluoro-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol has a molecular weight of 418.64 g/mol, XLogP of 6.68, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,4R)-4-fluoro-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol is sourced from PubChem (CID 171037340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).