(3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R)-5-hydroxy-5-[1-(4-propylthiophen-2-yl)cyclopropyl]pent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol

C34H48O3S — CID 87736621

About (3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R)-5-hydroxy-5-[1-(4-propylthiophen-2-yl)cyclopropyl]pent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol

(3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R)-5-hydroxy-5-[1-(4-propylthiophen-2-yl)cyclopropyl]pent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol (PubChem CID 87736621) has the molecular formula C34H48O3S and a molecular weight of 536.82 g/mol. Its IUPAC name is (3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R)-5-hydroxy-5-[1-(4-propylthiophen-2-yl)cyclopropyl]pent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol.

Molecular Properties

• Compound Name: (3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R)-5-hydroxy-5-[1-(4-propylthiophen-2-yl)cyclopropyl]pent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
• PubChem CID: 87736621
• Molecular Formula: C34H48O3S
• Molecular Weight: 536.82 g/mol
• Exact Mass: 536.33
• IUPAC Name: (3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R)-5-hydroxy-5-[1-(4-propylthiophen-2-yl)cyclopropyl]pent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
• SMILES: C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)/C=C/C(O)C4(c5cc(CCC)cs5)CC4)CC[C@@H]23)CC(O)C[C@@H]1O
• InChI: InChI=1S/C34H48O3S/c1-5-7-24-18-32(38-21-24)34(16-17-34)31(37)14-9-22(2)28-12-13-29-25(8-6-15-33(28,29)4)10-11-26-19-27(35)20-30(36)23(26)3/h9-11,14,18,21-22,27-31,35-37H,3,5-8,12-13,15-17,19-20H2,1-2,4H3/b14-9+,25-10+,26-11-/t22-,27?,28-,29+,30+,31?,33-/m1/s1
• InChIKey: RDQXSUAXYHUWCK-FTTNAAHPSA-N
• XLogP: 7.43
• TPSA: 60.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.82
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R)-5-hydroxy-5-[1-(4-propylthiophen-2-yl)cyclopropyl]pent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?

The IUPAC name of (3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R)-5-hydroxy-5-[1-(4-propylthiophen-2-yl)cyclopropyl]pent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol (CID 87736621) is (3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R)-5-hydroxy-5-[1-(4-propylthiophen-2-yl)cyclopropyl]pent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol.

What is the SMILES notation for (3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R)-5-hydroxy-5-[1-(4-propylthiophen-2-yl)cyclopropyl]pent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?

The canonical SMILES for (3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R)-5-hydroxy-5-[1-(4-propylthiophen-2-yl)cyclopropyl]pent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol is C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)/C=C/C(O)C4(c5cc(CCC)cs5)CC4)CC[C@@H]23)CC(O)C[C@@H]1O.

What is the InChIKey of (3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R)-5-hydroxy-5-[1-(4-propylthiophen-2-yl)cyclopropyl]pent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?

The InChIKey is RDQXSUAXYHUWCK-FTTNAAHPSA-N. The full InChI is InChI=1S/C34H48O3S/c1-5-7-24-18-32(38-21-24)34(16-17-34)31(37)14-9-22(2)28-12-13-29-25(8-6-15-33(28,29)4)10-11-26-19-27(35)20-30(36)23(26)3/h9-11,14,18,21-22,27-31,35-37H,3,5-8,12-13,15-17,19-20H2,1-2,4H3/b14-9+,25-10+,26-11-/t22-,27?,28-,29+,30+,31?,33-/m1/s1.

What are the key properties of (3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R)-5-hydroxy-5-[1-(4-propylthiophen-2-yl)cyclopropyl]pent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?

(3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R)-5-hydroxy-5-[1-(4-propylthiophen-2-yl)cyclopropyl]pent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol has a molecular weight of 536.82 g/mol, XLogP of 7.43, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R)-5-hydroxy-5-[1-(4-propylthiophen-2-yl)cyclopropyl]pent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol is sourced from PubChem (CID 87736621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).