3-benzoyl-3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptan-2-one

C17H20O3 — CID 12561995

IUPAC3-benzoyl-3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILESCC1(C)C2CCC1(C)C(O)(C(=O)c1ccccc1)C2=O
InChIInChI=1S/C17H20O3/c1-15(2)12-9-10-16(15,3)17(20,14(12)19)13(18)11-7-5-4-6-8-11/h4-8,12,20H,9-10H2,1-3H3
InChIKeyYYZWDNCSNSHYQR-UHFFFAOYSA-N
MW272.34 g/mol
LogP2.63
Rot. Bonds2

About 3-benzoyl-3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptan-2-one

3-benzoyl-3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptan-2-one (PubChem CID 12561995) has the molecular formula C17H20O3 and a molecular weight of 272.34 g/mol. Its IUPAC name is 3-benzoyl-3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name3-benzoyl-3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptan-2-one
PubChem CID12561995
Molecular FormulaC17H20O3
Molecular Weight272.34 g/mol
Exact Mass272.14
IUPAC Name3-benzoyl-3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILESCC1(C)C2CCC1(C)C(O)(C(=O)c1ccccc1)C2=O
InChIInChI=1S/C17H20O3/c1-15(2)12-9-10-16(15,3)17(20,14(12)19)13(18)11-7-5-4-6-8-11/h4-8,12,20H,9-10H2,1-3H3
InChIKeyYYZWDNCSNSHYQR-UHFFFAOYSA-N
XLogP2.63
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Hydroxy-2-(2-hydroxy-4,4-dimethyl-6-oxocyclohex-2-en-1-yl)indene-1,3-dione
CID 5136397
2-(4,4-dimethyl-2,6-dioxocyclohexyl)-2-hydroxy-1H-indene-1,3(2H)-dione
CID 740422
(1S,3aS,7aS)-1-benzoyl-7a-hydroxy-3a-methyl-1,2,3,5,6,7-hexahydroinden-4-one
CID 11288756
(2R)-1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-2-methyl-3-phenylpropan-1-one
CID 11403835
(E)-3-(4-chlorophenyl)-1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]prop-2-en-1-one
CID 11438552
Bornyl phenylglyoxylate
CID 13134576
2-Hydroxy-2,2'-biindane-1,1',3,3'-tetrone
CID 13496543
3-Hydroxy-3-phenylbicyclo[2.2.1]heptan-2-one
CID 90805532
(E)-1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3-(4-methylphenyl)prop-2-en-1-one
CID 101198505
[(1S,6S)-3,4-dimethyl-6-(4-methylphenyl)cyclohex-3-en-1-yl]-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methanone
CID 101198516
(2R,3R)-2-hydroxy-2-propan-2-yl-3-prop-1-en-2-yl-3H-inden-1-one
CID 101534313
2-Hydroxy-2,5,5-trimethyl-3,4-diphenylcyclopentanone
CID 102142693

Frequently Asked Questions

What is the IUPAC name of 3-benzoyl-3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of 3-benzoyl-3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptan-2-one (CID 12561995) is 3-benzoyl-3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for 3-benzoyl-3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for 3-benzoyl-3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptan-2-one is CC1(C)C2CCC1(C)C(O)(C(=O)c1ccccc1)C2=O.
What is the InChIKey of 3-benzoyl-3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The InChIKey is YYZWDNCSNSHYQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O3/c1-15(2)12-9-10-16(15,3)17(20,14(12)19)13(18)11-7-5-4-6-8-11/h4-8,12,20H,9-10H2,1-3H3.
What are the key properties of 3-benzoyl-3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
3-benzoyl-3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptan-2-one has a molecular weight of 272.34 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzoyl-3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 12561995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).