1-benzoyl-4-hydroxy-6,6-dimethyl-3,5,7-tris(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione

C33H42O4 — CID 70300230

IUPAC1-benzoyl-4-hydroxy-6,6-dimethyl-3,5,7-tris(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione
SMILESCC(C)=CCC1=C(O)C2(CC=C(C)C)C(=O)C(C(=O)c3ccccc3)(CC(CC=C(C)C)C2(C)C)C1=O
InChIInChI=1S/C33H42O4/c1-21(2)14-16-25-20-32(27(34)24-12-10-9-11-13-24)28(35)26(17-15-22(3)4)29(36)33(30(32)37,31(25,7)8)19-18-23(5)6/h9-15,18,25,36H,16-17,19-20H2,1-8H3
InChIKeyAKQPUUGVMGSYJW-UHFFFAOYSA-N
MW502.70 g/mol
LogP7.92
Rot. Bonds8

About 1-benzoyl-4-hydroxy-6,6-dimethyl-3,5,7-tris(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione

1-benzoyl-4-hydroxy-6,6-dimethyl-3,5,7-tris(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione (PubChem CID 70300230) has the molecular formula C33H42O4 and a molecular weight of 502.70 g/mol. Its IUPAC name is 1-benzoyl-4-hydroxy-6,6-dimethyl-3,5,7-tris(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione.

Molecular Properties

Compound Name1-benzoyl-4-hydroxy-6,6-dimethyl-3,5,7-tris(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione
PubChem CID70300230
Molecular FormulaC33H42O4
Molecular Weight502.70 g/mol
Exact Mass502.31
IUPAC Name1-benzoyl-4-hydroxy-6,6-dimethyl-3,5,7-tris(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione
SMILESCC(C)=CCC1=C(O)C2(CC=C(C)C)C(=O)C(C(=O)c3ccccc3)(CC(CC=C(C)C)C2(C)C)C1=O
InChIInChI=1S/C33H42O4/c1-21(2)14-16-25-20-32(27(34)24-12-10-9-11-13-24)28(35)26(17-15-22(3)4)29(36)33(30(32)37,31(25,7)8)19-18-23(5)6/h9-15,18,25,36H,16-17,19-20H2,1-8H3
InChIKeyAKQPUUGVMGSYJW-UHFFFAOYSA-N
XLogP7.92
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.70
LogP ≤ 57.92
H-Bond Donors ≤ 51
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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Related Compounds

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Nemorosone
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Garcimultiflorone A
CID 25243253
Clusianone, 10
CID 91898908
Hyperibone A
CID 45484342
Ochrocarpinone C
CID 10256066
Nemorosone, 2
CID 91898905
5-Benzoyl-2,2-dimethyl-4,6-dioxo-cyclohexanecarboxylic acid methyl ester
CID 2834789
1-Benzoyl-2-hydroxy-8,8-dimethyl-3,5,7-tris(3-methyl-2-butenyl)-bicyclo-[3.3.1]-non-2-ene-4,9-dione
CID 9806094
Laxifloranone
CID 3897
(1R,9S,11R)-1-benzoyl-4,4,12,12-tetramethyl-11-(3-methylbut-2-enyl)-9-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-3-oxatricyclo[7.3.1.02,7]trideca-2(7),5-diene-8,13-dione
CID 637875

Frequently Asked Questions

What is the IUPAC name of 1-benzoyl-4-hydroxy-6,6-dimethyl-3,5,7-tris(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione?
The IUPAC name of 1-benzoyl-4-hydroxy-6,6-dimethyl-3,5,7-tris(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione (CID 70300230) is 1-benzoyl-4-hydroxy-6,6-dimethyl-3,5,7-tris(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione.
What is the SMILES notation for 1-benzoyl-4-hydroxy-6,6-dimethyl-3,5,7-tris(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione?
The canonical SMILES for 1-benzoyl-4-hydroxy-6,6-dimethyl-3,5,7-tris(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione is CC(C)=CCC1=C(O)C2(CC=C(C)C)C(=O)C(C(=O)c3ccccc3)(CC(CC=C(C)C)C2(C)C)C1=O.
What is the InChIKey of 1-benzoyl-4-hydroxy-6,6-dimethyl-3,5,7-tris(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione?
The InChIKey is AKQPUUGVMGSYJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42O4/c1-21(2)14-16-25-20-32(27(34)24-12-10-9-11-13-24)28(35)26(17-15-22(3)4)29(36)33(30(32)37,31(25,7)8)19-18-23(5)6/h9-15,18,25,36H,16-17,19-20H2,1-8H3.
What are the key properties of 1-benzoyl-4-hydroxy-6,6-dimethyl-3,5,7-tris(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione?
1-benzoyl-4-hydroxy-6,6-dimethyl-3,5,7-tris(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione has a molecular weight of 502.70 g/mol, XLogP of 7.92, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzoyl-4-hydroxy-6,6-dimethyl-3,5,7-tris(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione is sourced from PubChem (CID 70300230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).