(1R,4S,5S)-1-acetyl-4-phenyl-3-oxabicyclo[3.1.0]hexan-2-one

C13H12O3 — CID 11183528

IUPAC(1R,4S,5S)-1-acetyl-4-phenyl-3-oxabicyclo[3.1.0]hexan-2-one
SMILESCC(=O)[C@@]12C[C@@H]1[C@@H](c1ccccc1)OC2=O
InChIInChI=1S/C13H12O3/c1-8(14)13-7-10(13)11(16-12(13)15)9-5-3-2-4-6-9/h2-6,10-11H,7H2,1H3/t10-,11-,13+/m1/s1
InChIKeyILTWCAOXRZTNOR-WZRBSPASSA-N
MW216.24 g/mol
LogP1.88
Rot. Bonds2

About (1R,4S,5S)-1-acetyl-4-phenyl-3-oxabicyclo[3.1.0]hexan-2-one

(1R,4S,5S)-1-acetyl-4-phenyl-3-oxabicyclo[3.1.0]hexan-2-one (PubChem CID 11183528) has the molecular formula C13H12O3 and a molecular weight of 216.24 g/mol. Its IUPAC name is (1R,4S,5S)-1-acetyl-4-phenyl-3-oxabicyclo[3.1.0]hexan-2-one.

Molecular Properties

Compound Name(1R,4S,5S)-1-acetyl-4-phenyl-3-oxabicyclo[3.1.0]hexan-2-one
PubChem CID11183528
Molecular FormulaC13H12O3
Molecular Weight216.24 g/mol
Exact Mass216.08
IUPAC Name(1R,4S,5S)-1-acetyl-4-phenyl-3-oxabicyclo[3.1.0]hexan-2-one
SMILESCC(=O)[C@@]12C[C@@H]1[C@@H](c1ccccc1)OC2=O
InChIInChI=1S/C13H12O3/c1-8(14)13-7-10(13)11(16-12(13)15)9-5-3-2-4-6-9/h2-6,10-11H,7H2,1H3/t10-,11-,13+/m1/s1
InChIKeyILTWCAOXRZTNOR-WZRBSPASSA-N
XLogP1.88
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 ≤ 51.88
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

(6R,7S)-6,7-diphenyl-5,8-dioxaspiro[2.6]nonane-4,9-dione
CID 139042269
(4S,5R,6R)-5-acetyl-4,6-diphenyloxan-2-one
CID 15448194
(1S,5R)-4-ethyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylic acid
CID 67612924
(2S,3S)-5-oxo-2-phenyloxolane-3-carboxylic acid
CID 825874
methyl (1S,3S,3aS,6S,6aR)-4-oxo-1,3,6-triphenyl-1,3,6,6a-tetrahydrofuro[3,4-c]furan-3a-carboxylate
CID 177446641
1-(2-acetyl-3-phenyloxiran-2-yl)ethanone
CID 75183920
methyl (1R,3aS,6aR)-1-(4-methoxyphenyl)-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate
CID 135068541
(1R,7R)-4-phenyl-3,5-dioxabicyclo[5.1.0]octane-1-carboxamide
CID 140666593
methyl 3-oxo-5-phenyl-2-oxabicyclo[2.2.2]octane-4-carboxylate
CID 4919198
(1S,5R)-1-acetyl-3-[(1S)-1-phenylethyl]-3-azabicyclo[3.1.0]hexan-2-one
CID 102533006
(7S,9S)-7,9-diphenyl-1,4-dioxaspiro[4.5]decane-8-carboxylic acid
CID 12885727
4-(4-methylphenyl)-5-phenyloxolan-2-one
CID 144706058

Frequently Asked Questions

What is the IUPAC name of (1R,4S,5S)-1-acetyl-4-phenyl-3-oxabicyclo[3.1.0]hexan-2-one?
The IUPAC name of (1R,4S,5S)-1-acetyl-4-phenyl-3-oxabicyclo[3.1.0]hexan-2-one (CID 11183528) is (1R,4S,5S)-1-acetyl-4-phenyl-3-oxabicyclo[3.1.0]hexan-2-one.
What is the SMILES notation for (1R,4S,5S)-1-acetyl-4-phenyl-3-oxabicyclo[3.1.0]hexan-2-one?
The canonical SMILES for (1R,4S,5S)-1-acetyl-4-phenyl-3-oxabicyclo[3.1.0]hexan-2-one is CC(=O)[C@@]12C[C@@H]1[C@@H](c1ccccc1)OC2=O.
What is the InChIKey of (1R,4S,5S)-1-acetyl-4-phenyl-3-oxabicyclo[3.1.0]hexan-2-one?
The InChIKey is ILTWCAOXRZTNOR-WZRBSPASSA-N. The full InChI is InChI=1S/C13H12O3/c1-8(14)13-7-10(13)11(16-12(13)15)9-5-3-2-4-6-9/h2-6,10-11H,7H2,1H3/t10-,11-,13+/m1/s1.
What are the key properties of (1R,4S,5S)-1-acetyl-4-phenyl-3-oxabicyclo[3.1.0]hexan-2-one?
(1R,4S,5S)-1-acetyl-4-phenyl-3-oxabicyclo[3.1.0]hexan-2-one has a molecular weight of 216.24 g/mol, XLogP of 1.88, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5S)-1-acetyl-4-phenyl-3-oxabicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 11183528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).