(1S)-3-[2-[(3aS,7aR)-1-[4-(benzenesulfonyl)butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol

C29H40O3S — CID 123348328

About (1S)-3-[2-[(3aS,7aR)-1-[4-(benzenesulfonyl)butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol

(1S)-3-[2-[(3aS,7aR)-1-[4-(benzenesulfonyl)butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol (PubChem CID 123348328) has the molecular formula C29H40O3S and a molecular weight of 468.70 g/mol. Its IUPAC name is (1S)-3-[2-[(3aS,7aR)-1-[4-(benzenesulfonyl)butan-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)-3-[2-[(3aS,7aR)-1-[4-(benzenesulfonyl)butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
• PubChem CID: 123348328
• Molecular Formula: C29H40O3S
• Molecular Weight: 468.70 g/mol
• Exact Mass: 468.27
• IUPAC Name: (1S)-3-[2-[(3aS,7aR)-1-[4-(benzenesulfonyl)butan-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)CC1=CC=C1CCC[C@]2(C)C(C(C)CCS(=O)(=O)c3ccccc3)CC[C@@H]12
• InChI: InChI=1S/C29H40O3S/c1-21-11-14-25(30)20-24(21)13-12-23-8-7-18-29(3)27(15-16-28(23)29)22(2)17-19-33(31,32)26-9-5-4-6-10-26/h4-6,9-10,12-13,22,25,27-28,30H,1,7-8,11,14-20H2,2-3H3/t22?,25-,27?,28-,29+/m0/s1
• InChIKey: WEYXDRDBGNJZSG-ZJZAXZQGSA-N
• XLogP: 6.66
• TPSA: 54.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.70
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (1S)-3-[2-[(3aS,7aR)-1-[4-(benzenesulfonyl)butan-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)-3-[2-[(3aS,7aR)-1-[4-(benzenesulfonyl)butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol (CID 123348328) is (1S)-3-[2-[(3aS,7aR)-1-[4-(benzenesulfonyl)butan-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)-3-[2-[(3aS,7aR)-1-[4-(benzenesulfonyl)butan-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)-3-[2-[(3aS,7aR)-1-[4-(benzenesulfonyl)butan-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)CC1=CC=C1CCC[C@]2(C)C(C(C)CCS(=O)(=O)c3ccccc3)CC[C@@H]12.

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

The InChIKey is WEYXDRDBGNJZSG-ZJZAXZQGSA-N. The full InChI is InChI=1S/C29H40O3S/c1-21-11-14-25(30)20-24(21)13-12-23-8-7-18-29(3)27(15-16-28(23)29)22(2)17-19-33(31,32)26-9-5-4-6-10-26/h4-6,9-10,12-13,22,25,27-28,30H,1,7-8,11,14-20H2,2-3H3/t22?,25-,27?,28-,29+/m0/s1.

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

(1S)-3-[2-[(3aS,7aR)-1-[4-(benzenesulfonyl)butan-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 468.70 g/mol, XLogP of 6.66, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-3-[2-[(3aS,7aR)-1-[4-(benzenesulfonyl)butan-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 123348328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).