(1R,3E,5S,6S,7R)-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-[hydroxy-(3-hydroxyphenyl)methylidene]-6-methyl-1,5-bis(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)bicyclo[3.3.1]nonane-2,4,9-trione

C43H58O5 — CID 46184317

About (1R,3E,5S,6S,7R)-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-[hydroxy-(3-hydroxyphenyl)methylidene]-6-methyl-1,5-bis(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)bicyclo[3.3.1]nonane-2,4,9-trione

(1R,3E,5S,6S,7R)-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-[hydroxy-(3-hydroxyphenyl)methylidene]-6-methyl-1,5-bis(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)bicyclo[3.3.1]nonane-2,4,9-trione (PubChem CID 46184317) has the molecular formula C43H58O5 and a molecular weight of 654.93 g/mol. Its IUPAC name is (1R,3E,5S,6S,7R)-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-[hydroxy-(3-hydroxyphenyl)methylidene]-6-methyl-1,5-bis(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)bicyclo[3.3.1]nonane-2,4,9-trione.

Molecular Properties

• Compound Name: (1R,3E,5S,6S,7R)-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-[hydroxy-(3-hydroxyphenyl)methylidene]-6-methyl-1,5-bis(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)bicyclo[3.3.1]nonane-2,4,9-trione
• PubChem CID: 46184317
• Molecular Formula: C43H58O5
• Molecular Weight: 654.93 g/mol
• Exact Mass: 654.43
• IUPAC Name: (1R,3E,5S,6S,7R)-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-[hydroxy-(3-hydroxyphenyl)methylidene]-6-methyl-1,5-bis(3-methylbut-2-enyl)-6-(4-methylpent-3-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)c3cccc(O)c3)C(=O)[C@](CC=C(C)C)(C2=O)[C@@]1(C)CCC=C(C)C
• InChI: InChI=1S/C43H58O5/c1-28(2)14-11-16-32(9)19-20-34-27-42(24-21-30(5)6)38(46)36(37(45)33-17-12-18-35(44)26-33)39(47)43(40(42)48,25-22-31(7)8)41(34,10)23-13-15-29(3)4/h12,14-15,17-19,21-22,26,34,44-45H,11,13,16,20,23-25,27H2,1-10H3/b32-19+,37-36+/t34-,41+,42+,43-/m1/s1
• InChIKey: YJMXARNMLVPAFJ-XABWETLASA-N
• XLogP: 10.92
• TPSA: 91.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.93
LogP ≤ 5	10.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,3E,5S,6S,7R)-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-[hydroxy-(3-hydroxyphenyl)methylidene]-6-methyl-1,5-bis(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)bicyclo[3.3.1]nonane-2,4,9-trione?

The IUPAC name of (1R,3E,5S,6S,7R)-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-[hydroxy-(3-hydroxyphenyl)methylidene]-6-methyl-1,5-bis(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)bicyclo[3.3.1]nonane-2,4,9-trione (CID 46184317) is (1R,3E,5S,6S,7R)-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-[hydroxy-(3-hydroxyphenyl)methylidene]-6-methyl-1,5-bis(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)bicyclo[3.3.1]nonane-2,4,9-trione.

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

The canonical SMILES for (1R,3E,5S,6S,7R)-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-[hydroxy-(3-hydroxyphenyl)methylidene]-6-methyl-1,5-bis(3-methylbut-2-enyl)-6-(4-methylpent-3-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)c3cccc(O)c3)C(=O)[C@](CC=C(C)C)(C2=O)[C@@]1(C)CCC=C(C)C.

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

The InChIKey is YJMXARNMLVPAFJ-XABWETLASA-N. The full InChI is InChI=1S/C43H58O5/c1-28(2)14-11-16-32(9)19-20-34-27-42(24-21-30(5)6)38(46)36(37(45)33-17-12-18-35(44)26-33)39(47)43(40(42)48,25-22-31(7)8)41(34,10)23-13-15-29(3)4/h12,14-15,17-19,21-22,26,34,44-45H,11,13,16,20,23-25,27H2,1-10H3/b32-19+,37-36+/t34-,41+,42+,43-/m1/s1.

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

(1R,3E,5S,6S,7R)-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-[hydroxy-(3-hydroxyphenyl)methylidene]-6-methyl-1,5-bis(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)bicyclo[3.3.1]nonane-2,4,9-trione has a molecular weight of 654.93 g/mol, XLogP of 10.92, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3E,5S,6S,7R)-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-[hydroxy-(3-hydroxyphenyl)methylidene]-6-methyl-1,5-bis(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)bicyclo[3.3.1]nonane-2,4,9-trione is sourced from PubChem (CID 46184317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).