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

C39H52O6 — CID 163058714

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

3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)-1-(6-methyl-3-prop-1-en-2-ylhept-5-enyl)bicyclo[3.3.1]nonane-2,4,9-trione (PubChem CID 163058714) has the molecular formula C39H52O6 and a molecular weight of 616.84 g/mol. Its IUPAC name is 3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)-1-(6-methyl-3-prop-1-en-2-ylhept-5-enyl)bicyclo[3.3.1]nonane-2,4,9-trione.

Molecular Properties

• Compound Name: 3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)-1-(6-methyl-3-prop-1-en-2-ylhept-5-enyl)bicyclo[3.3.1]nonane-2,4,9-trione
• PubChem CID: 163058714
• Molecular Formula: C39H52O6
• Molecular Weight: 616.84 g/mol
• Exact Mass: 616.38
• IUPAC Name: 3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)-1-(6-methyl-3-prop-1-en-2-ylhept-5-enyl)bicyclo[3.3.1]nonane-2,4,9-trione
• SMILES: C=C(C)C(CC=C(C)C)CCC12CC(CC=C(C)C)C(C)(C)C(CC=C(C)C)(C(=O)C(=C(O)c3ccc(O)c(O)c3)C1=O)C2=O
• InChI: InChI=1S/C39H52O6/c1-23(2)11-13-27(26(7)8)18-19-38-22-29(15-12-24(3)4)37(9,10)39(36(38)45,20-17-25(5)6)35(44)32(34(38)43)33(42)28-14-16-30(40)31(41)21-28/h11-12,14,16-17,21,27,29,40-42H,7,13,15,18-20,22H2,1-6,8-10H3
• InChIKey: QZHFLFWIRDRAQL-UHFFFAOYSA-N
• XLogP: 9.15
• TPSA: 111.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.84
LogP ≤ 5	9.15
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]-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)-1-(6-methyl-3-prop-1-en-2-ylhept-5-enyl)bicyclo[3.3.1]nonane-2,4,9-trione?

The IUPAC name of 3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)-1-(6-methyl-3-prop-1-en-2-ylhept-5-enyl)bicyclo[3.3.1]nonane-2,4,9-trione (CID 163058714) is 3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)-1-(6-methyl-3-prop-1-en-2-ylhept-5-enyl)bicyclo[3.3.1]nonane-2,4,9-trione.

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

The canonical SMILES for 3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)-1-(6-methyl-3-prop-1-en-2-ylhept-5-enyl)bicyclo[3.3.1]nonane-2,4,9-trione is C=C(C)C(CC=C(C)C)CCC12CC(CC=C(C)C)C(C)(C)C(CC=C(C)C)(C(=O)C(=C(O)c3ccc(O)c(O)c3)C1=O)C2=O.

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

The InChIKey is QZHFLFWIRDRAQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H52O6/c1-23(2)11-13-27(26(7)8)18-19-38-22-29(15-12-24(3)4)37(9,10)39(36(38)45,20-17-25(5)6)35(44)32(34(38)43)33(42)28-14-16-30(40)31(41)21-28/h11-12,14,16-17,21,27,29,40-42H,7,13,15,18-20,22H2,1-6,8-10H3.

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

3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)-1-(6-methyl-3-prop-1-en-2-ylhept-5-enyl)bicyclo[3.3.1]nonane-2,4,9-trione has a molecular weight of 616.84 g/mol, XLogP of 9.15, 11 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]-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)-1-(6-methyl-3-prop-1-en-2-ylhept-5-enyl)bicyclo[3.3.1]nonane-2,4,9-trione is sourced from PubChem (CID 163058714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).