4-methoxy-6-[(2R,3S)-3-phenyloxiran-2-yl]pyran-2-one

C14H12O4 — CID 71296128

IUPAC4-methoxy-6-[(2R,3S)-3-phenyloxiran-2-yl]pyran-2-one
SMILESCOc1cc([C@@H]2O[C@H]2c2ccccc2)oc(=O)c1
InChIInChI=1S/C14H12O4/c1-16-10-7-11(17-12(15)8-10)14-13(18-14)9-5-3-2-4-6-9/h2-8,13-14H,1H3/t13-,14-/m0/s1
InChIKeyMLGUXXSGWWCJQW-KBPBESRZSA-N
MW244.25 g/mol
LogP2.46
Rot. Bonds3

About 4-methoxy-6-[(2R,3S)-3-phenyloxiran-2-yl]pyran-2-one

4-methoxy-6-[(2R,3S)-3-phenyloxiran-2-yl]pyran-2-one (PubChem CID 71296128) has the molecular formula C14H12O4 and a molecular weight of 244.25 g/mol. Its IUPAC name is 4-methoxy-6-[(2R,3S)-3-phenyloxiran-2-yl]pyran-2-one.

Molecular Properties

Compound Name4-methoxy-6-[(2R,3S)-3-phenyloxiran-2-yl]pyran-2-one
PubChem CID71296128
Molecular FormulaC14H12O4
Molecular Weight244.25 g/mol
Exact Mass244.07
IUPAC Name4-methoxy-6-[(2R,3S)-3-phenyloxiran-2-yl]pyran-2-one
SMILESCOc1cc([C@@H]2O[C@H]2c2ccccc2)oc(=O)c1
InChIInChI=1S/C14H12O4/c1-16-10-7-11(17-12(15)8-10)14-13(18-14)9-5-3-2-4-6-9/h2-8,13-14H,1H3/t13-,14-/m0/s1
InChIKeyMLGUXXSGWWCJQW-KBPBESRZSA-N
XLogP2.46
TPSA51.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

Crotoxyphos
CID 5371578
(+)-Kavain
CID 5281565
Benzyl tiglate
CID 250096
Dihydrokavain
CID 10220256
1-Phenylethyl propionate
CID 8432
1-Phenylethyl Acetate
CID 62341
Benzyl crotonate, (E)-
CID 5356259
Marindinin
CID 98356
1-Phenylethyl 2-methylpropanoate
CID 569214
alpha-Methylbenzyl butyrate
CID 570574
2-Butenoic acid, phenylmethyl ester
CID 97885
Benzyl 2,3-dimethylcrotonate
CID 61402

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-6-[(2R,3S)-3-phenyloxiran-2-yl]pyran-2-one?
The IUPAC name of 4-methoxy-6-[(2R,3S)-3-phenyloxiran-2-yl]pyran-2-one (CID 71296128) is 4-methoxy-6-[(2R,3S)-3-phenyloxiran-2-yl]pyran-2-one.
What is the SMILES notation for 4-methoxy-6-[(2R,3S)-3-phenyloxiran-2-yl]pyran-2-one?
The canonical SMILES for 4-methoxy-6-[(2R,3S)-3-phenyloxiran-2-yl]pyran-2-one is COc1cc([C@@H]2O[C@H]2c2ccccc2)oc(=O)c1.
What is the InChIKey of 4-methoxy-6-[(2R,3S)-3-phenyloxiran-2-yl]pyran-2-one?
The InChIKey is MLGUXXSGWWCJQW-KBPBESRZSA-N. The full InChI is InChI=1S/C14H12O4/c1-16-10-7-11(17-12(15)8-10)14-13(18-14)9-5-3-2-4-6-9/h2-8,13-14H,1H3/t13-,14-/m0/s1.
What are the key properties of 4-methoxy-6-[(2R,3S)-3-phenyloxiran-2-yl]pyran-2-one?
4-methoxy-6-[(2R,3S)-3-phenyloxiran-2-yl]pyran-2-one has a molecular weight of 244.25 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-6-[(2R,3S)-3-phenyloxiran-2-yl]pyran-2-one is sourced from PubChem (CID 71296128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).