1-benzoyl-5-methyl-3-oxabicyclo[3.1.0]hexan-2-one

C13H12O3 — CID 102391621

IUPAC1-benzoyl-5-methyl-3-oxabicyclo[3.1.0]hexan-2-one
SMILESCC12COC(=O)C1(C(=O)c1ccccc1)C2
InChIInChI=1S/C13H12O3/c1-12-7-13(12,11(15)16-8-12)10(14)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3
InChIKeyDKAFRVKNLWMKNZ-UHFFFAOYSA-N
MW216.24 g/mol
LogP1.82
Rot. Bonds2

About 1-benzoyl-5-methyl-3-oxabicyclo[3.1.0]hexan-2-one

1-benzoyl-5-methyl-3-oxabicyclo[3.1.0]hexan-2-one (PubChem CID 102391621) has the molecular formula C13H12O3 and a molecular weight of 216.24 g/mol. Its IUPAC name is 1-benzoyl-5-methyl-3-oxabicyclo[3.1.0]hexan-2-one.

Molecular Properties

Compound Name1-benzoyl-5-methyl-3-oxabicyclo[3.1.0]hexan-2-one
PubChem CID102391621
Molecular FormulaC13H12O3
Molecular Weight216.24 g/mol
Exact Mass216.08
IUPAC Name1-benzoyl-5-methyl-3-oxabicyclo[3.1.0]hexan-2-one
SMILESCC12COC(=O)C1(C(=O)c1ccccc1)C2
InChIInChI=1S/C13H12O3/c1-12-7-13(12,11(15)16-8-12)10(14)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3
InChIKeyDKAFRVKNLWMKNZ-UHFFFAOYSA-N
XLogP1.82
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-methylmorpholin-2-yl)-phenylmethanone
CID 175405520
(3-methyl-1,4-dioxaspiro[4.4]nonan-3-yl)-phenylmethanone
CID 22416111
(1-methylcyclopent-3-en-1-yl)-phenylmethanone
CID 11106063
tert-butyl (1R)-2-oxo-5-phenyl-3-oxabicyclo[3.1.0]hexane-1-carboxylate
CID 59692973
[(2R,4R)-2-benzyl-2,4-dimethyl-1,3-dioxolan-4-yl]-phenylmethanone
CID 54564674
[(2S,4S)-2-(methoxymethyl)-2,4-dimethyl-1,3-dioxolan-4-yl]-phenylmethanone
CID 54245313
(2E)-2-(4,4-dimethyl-1,3-oxazolidin-2-ylidene)-1-phenylethanone
CID 10932882
methyl 2-benzoyloxirane-2-carboxylate
CID 14685242
trifluoromethanesulfonate;(1S,5R)-5,8,8-trimethyl-1-(4-phenylpyridin-1-ium-1-carbonyl)-3-oxabicyclo[3.2.1]octan-2-one
CID 11156274
4-hydroxy-3,5,5-trimethyl-3-phenylmorpholin-2-one
CID 69426851
(1-fluorocyclopropyl)-phenylmethanone
CID 18983537
[(2R)-2-methyl-3,3-diphenyloxiran-2-yl]-phenylmethanone
CID 100931886

Frequently Asked Questions

What is the IUPAC name of 1-benzoyl-5-methyl-3-oxabicyclo[3.1.0]hexan-2-one?
The IUPAC name of 1-benzoyl-5-methyl-3-oxabicyclo[3.1.0]hexan-2-one (CID 102391621) is 1-benzoyl-5-methyl-3-oxabicyclo[3.1.0]hexan-2-one.
What is the SMILES notation for 1-benzoyl-5-methyl-3-oxabicyclo[3.1.0]hexan-2-one?
The canonical SMILES for 1-benzoyl-5-methyl-3-oxabicyclo[3.1.0]hexan-2-one is CC12COC(=O)C1(C(=O)c1ccccc1)C2.
What is the InChIKey of 1-benzoyl-5-methyl-3-oxabicyclo[3.1.0]hexan-2-one?
The InChIKey is DKAFRVKNLWMKNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O3/c1-12-7-13(12,11(15)16-8-12)10(14)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3.
What are the key properties of 1-benzoyl-5-methyl-3-oxabicyclo[3.1.0]hexan-2-one?
1-benzoyl-5-methyl-3-oxabicyclo[3.1.0]hexan-2-one has a molecular weight of 216.24 g/mol, XLogP of 1.82, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzoyl-5-methyl-3-oxabicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 102391621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).