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

C43H58O6 — CID 3528

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

3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-1,7-bis(3,7-dimethylocta-2,6-dienyl)-6,6-dimethyl-5-(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione (PubChem CID 3528) has the molecular formula C43H58O6 and a molecular weight of 670.93 g/mol. Its IUPAC name is 3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-1,7-bis(3,7-dimethylocta-2,6-dienyl)-6,6-dimethyl-5-(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione.

Molecular Properties

• Compound Name: 3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-1,7-bis(3,7-dimethylocta-2,6-dienyl)-6,6-dimethyl-5-(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione
• PubChem CID: 3528
• Molecular Formula: C43H58O6
• Molecular Weight: 670.93 g/mol
• Exact Mass: 670.42
• IUPAC Name: 3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-1,7-bis(3,7-dimethylocta-2,6-dienyl)-6,6-dimethyl-5-(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione
• SMILES: CC(C)=CCCC(C)=CCC1CC2(CC=C(C)CCC=C(C)C)C(=O)C(=C(O)c3ccc(O)c(O)c3)C(=O)C(CC=C(C)C)(C2=O)C1(C)C
• InChI: InChI=1S/C43H58O6/c1-27(2)13-11-15-30(7)17-19-33-26-42(23-22-31(8)16-12-14-28(3)4)38(47)36(37(46)32-18-20-34(44)35(45)25-32)39(48)43(40(42)49,41(33,9)10)24-21-29(5)6/h13-14,17-18,20-22,25,33,44-46H,11-12,15-16,19,23-24,26H2,1-10H3
• InChIKey: AWADGPGGHLGLFD-UHFFFAOYSA-N
• XLogP: 10.63
• TPSA: 111.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.93
LogP ≤ 5	10.63
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 3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-1,7-bis(3,7-dimethylocta-2,6-dienyl)-6,6-dimethyl-5-(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione?

The IUPAC name of 3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-1,7-bis(3,7-dimethylocta-2,6-dienyl)-6,6-dimethyl-5-(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione (CID 3528) is 3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-1,7-bis(3,7-dimethylocta-2,6-dienyl)-6,6-dimethyl-5-(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione.

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

The canonical SMILES for 3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-1,7-bis(3,7-dimethylocta-2,6-dienyl)-6,6-dimethyl-5-(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione is CC(C)=CCCC(C)=CCC1CC2(CC=C(C)CCC=C(C)C)C(=O)C(=C(O)c3ccc(O)c(O)c3)C(=O)C(CC=C(C)C)(C2=O)C1(C)C.

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

The InChIKey is AWADGPGGHLGLFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H58O6/c1-27(2)13-11-15-30(7)17-19-33-26-42(23-22-31(8)16-12-14-28(3)4)38(47)36(37(46)32-18-20-34(44)35(45)25-32)39(48)43(40(42)49,41(33,9)10)24-21-29(5)6/h13-14,17-18,20-22,25,33,44-46H,11-12,15-16,19,23-24,26H2,1-10H3.

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

3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-1,7-bis(3,7-dimethylocta-2,6-dienyl)-6,6-dimethyl-5-(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione has a molecular weight of 670.93 g/mol, XLogP of 10.63, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-1,7-bis(3,7-dimethylocta-2,6-dienyl)-6,6-dimethyl-5-(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione is sourced from PubChem (CID 3528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).