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

C38H50O7 — CID 162877168

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

(1R,5S,7R)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-1-[(4S)-4-hydroxy-3,7-dimethylocta-2,6-dienyl]-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione (PubChem CID 162877168) has the molecular formula C38H50O7 and a molecular weight of 618.81 g/mol. Its IUPAC name is (1R,5S,7R)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-1-[(4S)-4-hydroxy-3,7-dimethylocta-2,6-dienyl]-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione.

Molecular Properties

• Compound Name: (1R,5S,7R)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-1-[(4S)-4-hydroxy-3,7-dimethylocta-2,6-dienyl]-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione
• PubChem CID: 162877168
• Molecular Formula: C38H50O7
• Molecular Weight: 618.81 g/mol
• Exact Mass: 618.36
• IUPAC Name: (1R,5S,7R)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-1-[(4S)-4-hydroxy-3,7-dimethylocta-2,6-dienyl]-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione
• SMILES: CC(C)=CC[C@@H]1C[C@@]2(CC=C(C)[C@@H](O)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/C38H50O7/c1-22(2)10-13-27-21-37(18-17-25(7)28(39)14-11-23(3)4)33(43)31(32(42)26-12-15-29(40)30(41)20-26)34(44)38(35(37)45,36(27,8)9)19-16-24(5)6/h10-12,15-17,20,27-28,39-42H,13-14,18-19,21H2,1-9H3/t27-,28+,37+,38-/m1/s1
• InChIKey: YYCAJBILDUKFQY-AKAMJVKKSA-N
• XLogP: 7.87
• TPSA: 132.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.81
LogP ≤ 5	7.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of (1R,5S,7R)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-1-[(4S)-4-hydroxy-3,7-dimethylocta-2,6-dienyl]-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione (CID 162877168) is (1R,5S,7R)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-1-[(4S)-4-hydroxy-3,7-dimethylocta-2,6-dienyl]-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione.

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

The canonical SMILES for (1R,5S,7R)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-1-[(4S)-4-hydroxy-3,7-dimethylocta-2,6-dienyl]-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione is CC(C)=CC[C@@H]1C[C@@]2(CC=C(C)[C@@H](O)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 (1R,5S,7R)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-1-[(4S)-4-hydroxy-3,7-dimethylocta-2,6-dienyl]-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione?

The InChIKey is YYCAJBILDUKFQY-AKAMJVKKSA-N. The full InChI is InChI=1S/C38H50O7/c1-22(2)10-13-27-21-37(18-17-25(7)28(39)14-11-23(3)4)33(43)31(32(42)26-12-15-29(40)30(41)20-26)34(44)38(35(37)45,36(27,8)9)19-16-24(5)6/h10-12,15-17,20,27-28,39-42H,13-14,18-19,21H2,1-9H3/t27-,28+,37+,38-/m1/s1.

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

(1R,5S,7R)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-1-[(4S)-4-hydroxy-3,7-dimethylocta-2,6-dienyl]-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione has a molecular weight of 618.81 g/mol, XLogP of 7.87, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5S,7R)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-1-[(4S)-4-hydroxy-3,7-dimethylocta-2,6-dienyl]-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione is sourced from PubChem (CID 162877168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).