(1R,5R,6S,7R)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,5,6-tris(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione

C41H54O6 — CID 132598259

About (1R,5R,6S,7R)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,5,6-tris(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione

(1R,5R,6S,7R)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,5,6-tris(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione (PubChem CID 132598259) has the molecular formula C41H54O6 and a molecular weight of 642.88 g/mol. Its IUPAC name is (1R,5R,6S,7R)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,5,6-tris(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione.

Molecular Properties

• Compound Name: (1R,5R,6S,7R)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,5,6-tris(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione
• PubChem CID: 132598259
• Molecular Formula: C41H54O6
• Molecular Weight: 642.88 g/mol
• Exact Mass: 642.39
• IUPAC Name: (1R,5R,6S,7R)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,5,6-tris(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione
• SMILES: CC(C)=CCC/C(C)=C/C[C@@H]1C[C@]2(CC=C(C)C)C(=O)C(=C(O)c3ccc(O)c(O)c3)C(=O)[C@@](CC=C(C)C)(C2=O)[C@H]1CC=C(C)C
• InChI: InChI=1S/C41H54O6/c1-25(2)11-10-12-29(9)14-15-31-24-40(21-19-27(5)6)37(45)35(36(44)30-16-18-33(42)34(43)23-30)38(46)41(39(40)47,22-20-28(7)8)32(31)17-13-26(3)4/h11,13-14,16,18-20,23,31-32,42-44H,10,12,15,17,21-22,24H2,1-9H3/b29-14+,36-35?/t31-,32+,40-,41+/m1/s1
• InChIKey: WVVJNGUTZLKXSY-FFNRHCHASA-N
• XLogP: 9.85
• TPSA: 111.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.88
LogP ≤ 5	9.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,5R,6S,7R)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,5,6-tris(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione?

The IUPAC name of (1R,5R,6S,7R)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,5,6-tris(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione (CID 132598259) is (1R,5R,6S,7R)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,5,6-tris(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione.

What is the SMILES notation for (1R,5R,6S,7R)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,5,6-tris(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione?

The canonical SMILES for (1R,5R,6S,7R)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,5,6-tris(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione is CC(C)=CCC/C(C)=C/C[C@@H]1C[C@]2(CC=C(C)C)C(=O)C(=C(O)c3ccc(O)c(O)c3)C(=O)[C@@](CC=C(C)C)(C2=O)[C@H]1CC=C(C)C.

What is the InChIKey of (1R,5R,6S,7R)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,5,6-tris(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione?

The InChIKey is WVVJNGUTZLKXSY-FFNRHCHASA-N. The full InChI is InChI=1S/C41H54O6/c1-25(2)11-10-12-29(9)14-15-31-24-40(21-19-27(5)6)37(45)35(36(44)30-16-18-33(42)34(43)23-30)38(46)41(39(40)47,22-20-28(7)8)32(31)17-13-26(3)4/h11,13-14,16,18-20,23,31-32,42-44H,10,12,15,17,21-22,24H2,1-9H3/b29-14+,36-35?/t31-,32+,40-,41+/m1/s1.

What are the key properties of (1R,5R,6S,7R)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,5,6-tris(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione?

(1R,5R,6S,7R)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,5,6-tris(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione has a molecular weight of 642.88 g/mol, XLogP of 9.85, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5R,6S,7R)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,5,6-tris(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione is sourced from PubChem (CID 132598259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).