(E)-2-[(1R,3aS,4E)-4-[2-[(3R)-3,5-dihydroxy-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-6,6-dimethyltridec-3-ene-5,7-dione;(1R,5E)-5-[(Z)-hex-2-enylidene]-2-methylidenecyclohexan-1-ol

C47H72O5 — CID 143095204

About (E)-2-[(1R,3aS,4E)-4-[2-[(3R)-3,5-dihydroxy-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-6,6-dimethyltridec-3-ene-5,7-dione;(1R,5E)-5-[(Z)-hex-2-enylidene]-2-methylidenecyclohexan-1-ol

(E)-2-[(1R,3aS,4E)-4-[2-[(3R)-3,5-dihydroxy-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-6,6-dimethyltridec-3-ene-5,7-dione;(1R,5E)-5-[(Z)-hex-2-enylidene]-2-methylidenecyclohexan-1-ol (PubChem CID 143095204) has the molecular formula C47H72O5 and a molecular weight of 717.09 g/mol. Its IUPAC name is (E)-2-[(1R,3aS,4E)-4-[2-[(3R)-3,5-dihydroxy-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-6,6-dimethyltridec-3-ene-5,7-dione;(1R,5E)-5-[(Z)-hex-2-enylidene]-2-methylidenecyclohexan-1-ol.

Molecular Properties

• Compound Name: (E)-2-[(1R,3aS,4E)-4-[2-[(3R)-3,5-dihydroxy-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-6,6-dimethyltridec-3-ene-5,7-dione;(1R,5E)-5-[(Z)-hex-2-enylidene]-2-methylidenecyclohexan-1-ol
• PubChem CID: 143095204
• Molecular Formula: C47H72O5
• Molecular Weight: 717.09 g/mol
• Exact Mass: 716.54
• IUPAC Name: (E)-2-[(1R,3aS,4E)-4-[2-[(3R)-3,5-dihydroxy-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-6,6-dimethyltridec-3-ene-5,7-dione;(1R,5E)-5-[(Z)-hex-2-enylidene]-2-methylidenecyclohexan-1-ol
• SMILES: C=C1C(O)C/C(=C\C=C2/CCCC3(C)[C@@H](C(C)/C=C/C(=O)C(C)(C)C(=O)CCCCCC)CC[C@@H]23)C[C@H]1O.C=C1CC/C(=C\C=C/CCC)C[C@H]1O
• InChI: InChI=1S/C34H52O4.C13H20O/c1-7-8-9-10-13-31(37)33(4,5)32(38)19-14-23(2)27-17-18-28-26(12-11-20-34(27,28)6)16-15-25-21-29(35)24(3)30(36)22-25;1-3-4-5-6-7-12-9-8-11(2)13(14)10-12/h14-16,19,23,27-30,35-36H,3,7-13,17-18,20-22H2,1-2,4-6H3;5-7,13-14H,2-4,8-10H2,1H3/b19-14+,25-15-,26-16+;6-5-,12-7+/t23?,27-,28+,29-,30?,34?;13-/m11/s1
• InChIKey: DPRIRIIUMFFHGO-WNPBKQPQSA-N
• XLogP: 10.82
• TPSA: 94.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.09
LogP ≤ 5	10.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-2-[(1R,3aS,4E)-4-[2-[(3R)-3,5-dihydroxy-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-6,6-dimethyltridec-3-ene-5,7-dione;(1R,5E)-5-[(Z)-hex-2-enylidene]-2-methylidenecyclohexan-1-ol?

The IUPAC name of (E)-2-[(1R,3aS,4E)-4-[2-[(3R)-3,5-dihydroxy-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-6,6-dimethyltridec-3-ene-5,7-dione;(1R,5E)-5-[(Z)-hex-2-enylidene]-2-methylidenecyclohexan-1-ol (CID 143095204) is (E)-2-[(1R,3aS,4E)-4-[2-[(3R)-3,5-dihydroxy-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-6,6-dimethyltridec-3-ene-5,7-dione;(1R,5E)-5-[(Z)-hex-2-enylidene]-2-methylidenecyclohexan-1-ol.

What is the SMILES notation for (E)-2-[(1R,3aS,4E)-4-[2-[(3R)-3,5-dihydroxy-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-6,6-dimethyltridec-3-ene-5,7-dione;(1R,5E)-5-[(Z)-hex-2-enylidene]-2-methylidenecyclohexan-1-ol?

The canonical SMILES for (E)-2-[(1R,3aS,4E)-4-[2-[(3R)-3,5-dihydroxy-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-6,6-dimethyltridec-3-ene-5,7-dione;(1R,5E)-5-[(Z)-hex-2-enylidene]-2-methylidenecyclohexan-1-ol is C=C1C(O)C/C(=C\C=C2/CCCC3(C)[C@@H](C(C)/C=C/C(=O)C(C)(C)C(=O)CCCCCC)CC[C@@H]23)C[C@H]1O.C=C1CC/C(=C\C=C/CCC)C[C@H]1O.

What is the InChIKey of (E)-2-[(1R,3aS,4E)-4-[2-[(3R)-3,5-dihydroxy-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-6,6-dimethyltridec-3-ene-5,7-dione;(1R,5E)-5-[(Z)-hex-2-enylidene]-2-methylidenecyclohexan-1-ol?

The InChIKey is DPRIRIIUMFFHGO-WNPBKQPQSA-N. The full InChI is InChI=1S/C34H52O4.C13H20O/c1-7-8-9-10-13-31(37)33(4,5)32(38)19-14-23(2)27-17-18-28-26(12-11-20-34(27,28)6)16-15-25-21-29(35)24(3)30(36)22-25;1-3-4-5-6-7-12-9-8-11(2)13(14)10-12/h14-16,19,23,27-30,35-36H,3,7-13,17-18,20-22H2,1-2,4-6H3;5-7,13-14H,2-4,8-10H2,1H3/b19-14+,25-15-,26-16+;6-5-,12-7+/t23?,27-,28+,29-,30?,34?;13-/m11/s1.

What are the key properties of (E)-2-[(1R,3aS,4E)-4-[2-[(3R)-3,5-dihydroxy-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-6,6-dimethyltridec-3-ene-5,7-dione;(1R,5E)-5-[(Z)-hex-2-enylidene]-2-methylidenecyclohexan-1-ol?

(E)-2-[(1R,3aS,4E)-4-[2-[(3R)-3,5-dihydroxy-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-6,6-dimethyltridec-3-ene-5,7-dione;(1R,5E)-5-[(Z)-hex-2-enylidene]-2-methylidenecyclohexan-1-ol has a molecular weight of 717.09 g/mol, XLogP of 10.82, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-[(1R,3aS,4E)-4-[2-[(3R)-3,5-dihydroxy-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-6,6-dimethyltridec-3-ene-5,7-dione;(1R,5E)-5-[(Z)-hex-2-enylidene]-2-methylidenecyclohexan-1-ol is sourced from PubChem (CID 143095204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).