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

C38H50O5 — CID 102283767

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

(1R,5S,7S)-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-[hydroxy-(3-hydroxyphenyl)methylidene]-6,6-dimethyl-1,5-bis(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione (PubChem CID 102283767) has the molecular formula C38H50O5 and a molecular weight of 586.81 g/mol. Its IUPAC name is (1R,5S,7S)-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-[hydroxy-(3-hydroxyphenyl)methylidene]-6,6-dimethyl-1,5-bis(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione.

Molecular Properties

• Compound Name: (1R,5S,7S)-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-[hydroxy-(3-hydroxyphenyl)methylidene]-6,6-dimethyl-1,5-bis(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione
• PubChem CID: 102283767
• Molecular Formula: C38H50O5
• Molecular Weight: 586.81 g/mol
• Exact Mass: 586.37
• IUPAC Name: (1R,5S,7S)-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-[hydroxy-(3-hydroxyphenyl)methylidene]-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)c3cccc(O)c3)C(=O)[C@](CC=C(C)C)(C2=O)C1(C)C
• InChI: InChI=1S/C38H50O5/c1-24(2)12-10-13-27(7)16-17-29-23-37(20-18-25(3)4)33(41)31(32(40)28-14-11-15-30(39)22-28)34(42)38(35(37)43,36(29,8)9)21-19-26(5)6/h11-12,14-16,18-19,22,29,39-40H,10,13,17,20-21,23H2,1-9H3/b27-16+,32-31?/t29-,37-,38+/m0/s1
• InChIKey: PAXIHUSUAYRZCQ-QNFJNQJPSA-N
• XLogP: 9.20
• TPSA: 91.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.81
LogP ≤ 5	9.20
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,5S,7S)-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-[hydroxy-(3-hydroxyphenyl)methylidene]-6,6-dimethyl-1,5-bis(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione?

The IUPAC name of (1R,5S,7S)-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-[hydroxy-(3-hydroxyphenyl)methylidene]-6,6-dimethyl-1,5-bis(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione (CID 102283767) is (1R,5S,7S)-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-[hydroxy-(3-hydroxyphenyl)methylidene]-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 (1R,5S,7S)-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-[hydroxy-(3-hydroxyphenyl)methylidene]-6,6-dimethyl-1,5-bis(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione?

The canonical SMILES for (1R,5S,7S)-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-[hydroxy-(3-hydroxyphenyl)methylidene]-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)c3cccc(O)c3)C(=O)[C@](CC=C(C)C)(C2=O)C1(C)C.

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

The InChIKey is PAXIHUSUAYRZCQ-QNFJNQJPSA-N. The full InChI is InChI=1S/C38H50O5/c1-24(2)12-10-13-27(7)16-17-29-23-37(20-18-25(3)4)33(41)31(32(40)28-14-11-15-30(39)22-28)34(42)38(35(37)43,36(29,8)9)21-19-26(5)6/h11-12,14-16,18-19,22,29,39-40H,10,13,17,20-21,23H2,1-9H3/b27-16+,32-31?/t29-,37-,38+/m0/s1.

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

(1R,5S,7S)-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-[hydroxy-(3-hydroxyphenyl)methylidene]-6,6-dimethyl-1,5-bis(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione has a molecular weight of 586.81 g/mol, XLogP of 9.20, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5S,7S)-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-[hydroxy-(3-hydroxyphenyl)methylidene]-6,6-dimethyl-1,5-bis(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione is sourced from PubChem (CID 102283767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).