(1S,5S,7R)-5-benzoyl-6,6-dimethyl-1,3,7-tris(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione

C33H42O4 — CID 91898905

IUPAC(1S,5S,7R)-5-benzoyl-6,6-dimethyl-1,3,7-tris(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione
SMILESCC(C)=CCC1C(=O)[C@]2(CC=C(C)C)C[C@@H](CC=C(C)C)C(C)(C)[C@@](C(=O)c3ccccc3)(C1=O)C2=O
InChIInChI=1S/C33H42O4/c1-21(2)14-16-25-20-32(19-18-23(5)6)28(35)26(17-15-22(3)4)29(36)33(30(32)37,31(25,7)8)27(34)24-12-10-9-11-13-24/h9-15,18,25-26H,16-17,19-20H2,1-8H3/t25-,26?,32+,33+/m1/s1
InChIKeyLGUGTPMGCPSDOQ-JPTJJJLISA-N
MW502.70 g/mol
LogP7.29
Rot. Bonds8

About (1S,5S,7R)-5-benzoyl-6,6-dimethyl-1,3,7-tris(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione

(1S,5S,7R)-5-benzoyl-6,6-dimethyl-1,3,7-tris(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione (PubChem CID 91898905) has the molecular formula C33H42O4 and a molecular weight of 502.70 g/mol. Its IUPAC name is (1S,5S,7R)-5-benzoyl-6,6-dimethyl-1,3,7-tris(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione.

Molecular Properties

Compound Name(1S,5S,7R)-5-benzoyl-6,6-dimethyl-1,3,7-tris(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione
PubChem CID91898905
Molecular FormulaC33H42O4
Molecular Weight502.70 g/mol
Exact Mass502.31
IUPAC Name(1S,5S,7R)-5-benzoyl-6,6-dimethyl-1,3,7-tris(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione
SMILESCC(C)=CCC1C(=O)[C@]2(CC=C(C)C)C[C@@H](CC=C(C)C)C(C)(C)[C@@](C(=O)c3ccccc3)(C1=O)C2=O
InChIInChI=1S/C33H42O4/c1-21(2)14-16-25-20-32(19-18-23(5)6)28(35)26(17-15-22(3)4)29(36)33(30(32)37,31(25,7)8)27(34)24-12-10-9-11-13-24/h9-15,18,25-26H,16-17,19-20H2,1-8H3/t25-,26?,32+,33+/m1/s1
InChIKeyLGUGTPMGCPSDOQ-JPTJJJLISA-N
XLogP7.29
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.70
LogP ≤ 57.29
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'}

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,7R)-5-benzoyl-6,6-dimethyl-1,3,7-tris(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione?
The IUPAC name of (1S,5S,7R)-5-benzoyl-6,6-dimethyl-1,3,7-tris(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione (CID 91898905) is (1S,5S,7R)-5-benzoyl-6,6-dimethyl-1,3,7-tris(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione.
What is the SMILES notation for (1S,5S,7R)-5-benzoyl-6,6-dimethyl-1,3,7-tris(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione?
The canonical SMILES for (1S,5S,7R)-5-benzoyl-6,6-dimethyl-1,3,7-tris(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione is CC(C)=CCC1C(=O)[C@]2(CC=C(C)C)C[C@@H](CC=C(C)C)C(C)(C)[C@@](C(=O)c3ccccc3)(C1=O)C2=O.
What is the InChIKey of (1S,5S,7R)-5-benzoyl-6,6-dimethyl-1,3,7-tris(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione?
The InChIKey is LGUGTPMGCPSDOQ-JPTJJJLISA-N. The full InChI is InChI=1S/C33H42O4/c1-21(2)14-16-25-20-32(19-18-23(5)6)28(35)26(17-15-22(3)4)29(36)33(30(32)37,31(25,7)8)27(34)24-12-10-9-11-13-24/h9-15,18,25-26H,16-17,19-20H2,1-8H3/t25-,26?,32+,33+/m1/s1.
What are the key properties of (1S,5S,7R)-5-benzoyl-6,6-dimethyl-1,3,7-tris(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione?
(1S,5S,7R)-5-benzoyl-6,6-dimethyl-1,3,7-tris(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione has a molecular weight of 502.70 g/mol, XLogP of 7.29, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,7R)-5-benzoyl-6,6-dimethyl-1,3,7-tris(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione is sourced from PubChem (CID 91898905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).