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

C38H50O6 — CID 53364454

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

(1S,3E,5R,7R)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,6-dimethyl-1,5-bis(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione (PubChem CID 53364454) has the molecular formula C38H50O6 and a molecular weight of 602.81 g/mol. Its IUPAC name is (1S,3E,5R,7R)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,6-dimethyl-1,5-bis(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione.

Molecular Properties

• Compound Name: (1S,3E,5R,7R)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,6-dimethyl-1,5-bis(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione
• PubChem CID: 53364454
• Molecular Formula: C38H50O6
• Molecular Weight: 602.81 g/mol
• Exact Mass: 602.36
• IUPAC Name: (1S,3E,5R,7R)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,6-dimethyl-1,5-bis(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)C1(C)C
• InChI: InChI=1S/C38H50O6/c1-23(2)11-10-12-26(7)13-15-28-22-37(19-17-24(3)4)33(42)31(32(41)27-14-16-29(39)30(40)21-27)34(43)38(35(37)44,36(28,8)9)20-18-25(5)6/h11,13-14,16-18,21,28,39-41H,10,12,15,19-20,22H2,1-9H3/b26-13+,32-31+/t28-,37-,38+/m1/s1
• InChIKey: CVCIGXIQAYQNTE-BDFHBDCESA-N
• XLogP: 8.90
• TPSA: 111.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.81
LogP ≤ 5	8.90
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 (1S,3E,5R,7R)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,6-dimethyl-1,5-bis(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione?

The IUPAC name of (1S,3E,5R,7R)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,6-dimethyl-1,5-bis(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione (CID 53364454) is (1S,3E,5R,7R)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,6-dimethyl-1,5-bis(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione.

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

The canonical SMILES for (1S,3E,5R,7R)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,6-dimethyl-1,5-bis(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)C1(C)C.

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

The InChIKey is CVCIGXIQAYQNTE-BDFHBDCESA-N. The full InChI is InChI=1S/C38H50O6/c1-23(2)11-10-12-26(7)13-15-28-22-37(19-17-24(3)4)33(42)31(32(41)27-14-16-29(39)30(40)21-27)34(43)38(35(37)44,36(28,8)9)20-18-25(5)6/h11,13-14,16-18,21,28,39-41H,10,12,15,19-20,22H2,1-9H3/b26-13+,32-31+/t28-,37-,38+/m1/s1.

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

(1S,3E,5R,7R)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,6-dimethyl-1,5-bis(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione has a molecular weight of 602.81 g/mol, XLogP of 8.90, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3E,5R,7R)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,6-dimethyl-1,5-bis(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione is sourced from PubChem (CID 53364454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).