methyl (5S)-2-oxo-5-phenyloxolane-3-carboxylate

C12H12O4 — CID 102111765

IUPACmethyl (5S)-2-oxo-5-phenyloxolane-3-carboxylate
SMILESCOC(=O)C1C[C@@H](c2ccccc2)OC1=O
InChIInChI=1S/C12H12O4/c1-15-11(13)9-7-10(16-12(9)14)8-5-3-2-4-6-8/h2-6,9-10H,7H2,1H3/t9?,10-/m0/s1
InChIKeyDAXYAVIABWFFFN-AXDSSHIGSA-N
MW220.22 g/mol
LogP1.46
Rot. Bonds2

About methyl (5S)-2-oxo-5-phenyloxolane-3-carboxylate

methyl (5S)-2-oxo-5-phenyloxolane-3-carboxylate (PubChem CID 102111765) has the molecular formula C12H12O4 and a molecular weight of 220.22 g/mol. Its IUPAC name is methyl (5S)-2-oxo-5-phenyloxolane-3-carboxylate.

Molecular Properties

Compound Namemethyl (5S)-2-oxo-5-phenyloxolane-3-carboxylate
PubChem CID102111765
Molecular FormulaC12H12O4
Molecular Weight220.22 g/mol
Exact Mass220.07
IUPAC Namemethyl (5S)-2-oxo-5-phenyloxolane-3-carboxylate
SMILESCOC(=O)C1C[C@@H](c2ccccc2)OC1=O
InChIInChI=1S/C12H12O4/c1-15-11(13)9-7-10(16-12(9)14)8-5-3-2-4-6-8/h2-6,9-10H,7H2,1H3/t9?,10-/m0/s1
InChIKeyDAXYAVIABWFFFN-AXDSSHIGSA-N
XLogP1.46
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-(4-chlorophenyl)-2-oxooxolane-3-carboxylate
CID 10538912
methyl (3R,5R)-5-(3,4-dimethoxyphenyl)-2-oxooxolane-3-carboxylate
CID 90662250
(3R,5R)-N-(3-methoxyphenyl)-2-oxo-5-phenyloxolane-3-carboxamide
CID 826005
methyl 2-oxo-5-trityloxyoxolane-3-carboxylate
CID 138058793
(3S)-3-hydroxy-5-phenyloxolan-2-one
CID 46197935
(3R,5R)-3-hydroxy-5-phenyloxolan-2-one
CID 11665488
methyl 2-oxo-3-phenylcyclopentane-1-carboxylate
CID 22173712
methyl 2-oxo-5-phenylcyclohexane-1-carboxylate
CID 77230423
N-[(3S,5S)-2-oxo-5-phenyloxolan-3-yl]benzamide
CID 102525266
(3R,5R)-3-amino-5-phenyloxolan-2-one
CID 12521195
3-chloro-5-phenyloxolan-2-one
CID 3018341
methyl 5-(hydroxymethyl)-2-oxooxolane-3-carboxylate
CID 75089899

Frequently Asked Questions

What is the IUPAC name of methyl (5S)-2-oxo-5-phenyloxolane-3-carboxylate?
The IUPAC name of methyl (5S)-2-oxo-5-phenyloxolane-3-carboxylate (CID 102111765) is methyl (5S)-2-oxo-5-phenyloxolane-3-carboxylate.
What is the SMILES notation for methyl (5S)-2-oxo-5-phenyloxolane-3-carboxylate?
The canonical SMILES for methyl (5S)-2-oxo-5-phenyloxolane-3-carboxylate is COC(=O)C1C[C@@H](c2ccccc2)OC1=O.
What is the InChIKey of methyl (5S)-2-oxo-5-phenyloxolane-3-carboxylate?
The InChIKey is DAXYAVIABWFFFN-AXDSSHIGSA-N. The full InChI is InChI=1S/C12H12O4/c1-15-11(13)9-7-10(16-12(9)14)8-5-3-2-4-6-8/h2-6,9-10H,7H2,1H3/t9?,10-/m0/s1.
What are the key properties of methyl (5S)-2-oxo-5-phenyloxolane-3-carboxylate?
methyl (5S)-2-oxo-5-phenyloxolane-3-carboxylate has a molecular weight of 220.22 g/mol, XLogP of 1.46, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S)-2-oxo-5-phenyloxolane-3-carboxylate is sourced from PubChem (CID 102111765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).