(1R,5R,7S,9R,11S)-9-benzoyl-11-(3,7-dimethylocta-2,6-dienyl)-4,4,8,8-tetramethyltetracyclo[7.3.1.17,11.01,5]tetradecane-10,12,13-trione

C35H44O4 — CID 162900629

IUPAC(1R,5R,7S,9R,11S)-9-benzoyl-11-(3,7-dimethylocta-2,6-dienyl)-4,4,8,8-tetramethyltetracyclo[7.3.1.17,11.01,5]tetradecane-10,12,13-trione
SMILESCC(C)=CCCC(C)=CC[C@]12C[C@@H]3C[C@@H]4C(C)(C)CC[C@@]4(C1=O)C(=O)[C@](C(=O)c1ccccc1)(C2=O)C3(C)C
InChIInChI=1S/C35H44O4/c1-22(2)12-11-13-23(3)16-17-33-21-25-20-26-31(4,5)18-19-34(26,28(33)37)30(39)35(29(33)38,32(25,6)7)27(36)24-14-9-8-10-15-24/h8-10,12,14-16,25-26H,11,13,17-21H2,1-7H3/t25-,26+,33-,34+,35-/m0/s1
InChIKeyGATAACFVMKVHPQ-TYYMSAKASA-N
MW528.73 g/mol
LogP7.52
Rot. Bonds7

About (1R,5R,7S,9R,11S)-9-benzoyl-11-(3,7-dimethylocta-2,6-dienyl)-4,4,8,8-tetramethyltetracyclo[7.3.1.17,11.01,5]tetradecane-10,12,13-trione

(1R,5R,7S,9R,11S)-9-benzoyl-11-(3,7-dimethylocta-2,6-dienyl)-4,4,8,8-tetramethyltetracyclo[7.3.1.17,11.01,5]tetradecane-10,12,13-trione (PubChem CID 162900629) has the molecular formula C35H44O4 and a molecular weight of 528.73 g/mol. Its IUPAC name is (1R,5R,7S,9R,11S)-9-benzoyl-11-(3,7-dimethylocta-2,6-dienyl)-4,4,8,8-tetramethyltetracyclo[7.3.1.17,11.01,5]tetradecane-10,12,13-trione.

Molecular Properties

Compound Name(1R,5R,7S,9R,11S)-9-benzoyl-11-(3,7-dimethylocta-2,6-dienyl)-4,4,8,8-tetramethyltetracyclo[7.3.1.17,11.01,5]tetradecane-10,12,13-trione
PubChem CID162900629
Molecular FormulaC35H44O4
Molecular Weight528.73 g/mol
Exact Mass528.32
IUPAC Name(1R,5R,7S,9R,11S)-9-benzoyl-11-(3,7-dimethylocta-2,6-dienyl)-4,4,8,8-tetramethyltetracyclo[7.3.1.17,11.01,5]tetradecane-10,12,13-trione
SMILESCC(C)=CCCC(C)=CC[C@]12C[C@@H]3C[C@@H]4C(C)(C)CC[C@@]4(C1=O)C(=O)[C@](C(=O)c1ccccc1)(C2=O)C3(C)C
InChIInChI=1S/C35H44O4/c1-22(2)12-11-13-23(3)16-17-33-21-25-20-26-31(4,5)18-19-34(26,28(33)37)30(39)35(29(33)38,32(25,6)7)27(36)24-14-9-8-10-15-24/h8-10,12,14-16,25-26H,11,13,17-21H2,1-7H3/t25-,26+,33-,34+,35-/m0/s1
InChIKeyGATAACFVMKVHPQ-TYYMSAKASA-N
XLogP7.52
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.73
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,5R,7S,9R,11S)-9-benzoyl-11-(3,7-dimethylocta-2,6-dienyl)-4,4,8,8-tetramethyltetracyclo[7.3.1.17,11.01,5]tetradecane-10,12,13-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,5R,7S,9R,11S)-9-benzoyl-11-(3,7-dimethylocta-2,6-dienyl)-4,4,8,8-tetramethyltetracyclo[7.3.1.17,11.01,5]tetradecane-10,12,13-trione?
The IUPAC name of (1R,5R,7S,9R,11S)-9-benzoyl-11-(3,7-dimethylocta-2,6-dienyl)-4,4,8,8-tetramethyltetracyclo[7.3.1.17,11.01,5]tetradecane-10,12,13-trione (CID 162900629) is (1R,5R,7S,9R,11S)-9-benzoyl-11-(3,7-dimethylocta-2,6-dienyl)-4,4,8,8-tetramethyltetracyclo[7.3.1.17,11.01,5]tetradecane-10,12,13-trione.
What is the SMILES notation for (1R,5R,7S,9R,11S)-9-benzoyl-11-(3,7-dimethylocta-2,6-dienyl)-4,4,8,8-tetramethyltetracyclo[7.3.1.17,11.01,5]tetradecane-10,12,13-trione?
The canonical SMILES for (1R,5R,7S,9R,11S)-9-benzoyl-11-(3,7-dimethylocta-2,6-dienyl)-4,4,8,8-tetramethyltetracyclo[7.3.1.17,11.01,5]tetradecane-10,12,13-trione is CC(C)=CCCC(C)=CC[C@]12C[C@@H]3C[C@@H]4C(C)(C)CC[C@@]4(C1=O)C(=O)[C@](C(=O)c1ccccc1)(C2=O)C3(C)C.
What is the InChIKey of (1R,5R,7S,9R,11S)-9-benzoyl-11-(3,7-dimethylocta-2,6-dienyl)-4,4,8,8-tetramethyltetracyclo[7.3.1.17,11.01,5]tetradecane-10,12,13-trione?
The InChIKey is GATAACFVMKVHPQ-TYYMSAKASA-N. The full InChI is InChI=1S/C35H44O4/c1-22(2)12-11-13-23(3)16-17-33-21-25-20-26-31(4,5)18-19-34(26,28(33)37)30(39)35(29(33)38,32(25,6)7)27(36)24-14-9-8-10-15-24/h8-10,12,14-16,25-26H,11,13,17-21H2,1-7H3/t25-,26+,33-,34+,35-/m0/s1.
What are the key properties of (1R,5R,7S,9R,11S)-9-benzoyl-11-(3,7-dimethylocta-2,6-dienyl)-4,4,8,8-tetramethyltetracyclo[7.3.1.17,11.01,5]tetradecane-10,12,13-trione?
(1R,5R,7S,9R,11S)-9-benzoyl-11-(3,7-dimethylocta-2,6-dienyl)-4,4,8,8-tetramethyltetracyclo[7.3.1.17,11.01,5]tetradecane-10,12,13-trione has a molecular weight of 528.73 g/mol, XLogP of 7.52, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,7S,9R,11S)-9-benzoyl-11-(3,7-dimethylocta-2,6-dienyl)-4,4,8,8-tetramethyltetracyclo[7.3.1.17,11.01,5]tetradecane-10,12,13-trione is sourced from PubChem (CID 162900629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).