[(3S)-oxolan-3-yl] 2-oxo-2-phenylacetate

C12H12O4 — CID 10857000

IUPAC[(3S)-oxolan-3-yl] 2-oxo-2-phenylacetate
SMILESO=C(O[C@H]1CCOC1)C(=O)c1ccccc1
InChIInChI=1S/C12H12O4/c13-11(9-4-2-1-3-5-9)12(14)16-10-6-7-15-8-10/h1-5,10H,6-8H2/t10-/m0/s1
InChIKeyBYZOJCRICGLGFF-JTQLQIEISA-N
MW220.22 g/mol
LogP1.20
Rot. Bonds3

About [(3S)-oxolan-3-yl] 2-oxo-2-phenylacetate

[(3S)-oxolan-3-yl] 2-oxo-2-phenylacetate (PubChem CID 10857000) has the molecular formula C12H12O4 and a molecular weight of 220.22 g/mol. Its IUPAC name is [(3S)-oxolan-3-yl] 2-oxo-2-phenylacetate.

Molecular Properties

Compound Name[(3S)-oxolan-3-yl] 2-oxo-2-phenylacetate
PubChem CID10857000
Molecular FormulaC12H12O4
Molecular Weight220.22 g/mol
Exact Mass220.07
IUPAC Name[(3S)-oxolan-3-yl] 2-oxo-2-phenylacetate
SMILESO=C(O[C@H]1CCOC1)C(=O)c1ccccc1
InChIInChI=1S/C12H12O4/c13-11(9-4-2-1-3-5-9)12(14)16-10-6-7-15-8-10/h1-5,10H,6-8H2/t10-/m0/s1
InChIKeyBYZOJCRICGLGFF-JTQLQIEISA-N
XLogP1.20
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

oxolan-3-yl 3-phenylprop-2-enoate
CID 162506502
[(3R)-oxolan-3-yl] hydrogen carbonate
CID 67122885
[(3R)-oxolan-3-yl] 2-chlorobenzoate
CID 95615058
(4-aminooxan-3-yl) benzoate
CID 68668779
(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-oxo-2-phenylacetate
CID 3049458
oxolan-3-yl 4-aminobenzoate
CID 63558656
oxolan-3-yl 4-fluorobenzoate
CID 63663417
[(3R)-4-hydroxyoxan-3-yl] benzoate
CID 155182025
[(3S)-oxolan-3-yl] 4-chlorobenzoate
CID 95615076
oxolan-3-yl 2-(hydroxymethyl)prop-2-enoate
CID 126699796
2-[2-(oxolan-3-yloxy)phenyl]acetic acid
CID 80741380
4-[(3R)-oxolan-3-yl]oxybenzoic acid
CID 95979365

Frequently Asked Questions

What is the IUPAC name of [(3S)-oxolan-3-yl] 2-oxo-2-phenylacetate?
The IUPAC name of [(3S)-oxolan-3-yl] 2-oxo-2-phenylacetate (CID 10857000) is [(3S)-oxolan-3-yl] 2-oxo-2-phenylacetate.
What is the SMILES notation for [(3S)-oxolan-3-yl] 2-oxo-2-phenylacetate?
The canonical SMILES for [(3S)-oxolan-3-yl] 2-oxo-2-phenylacetate is O=C(O[C@H]1CCOC1)C(=O)c1ccccc1.
What is the InChIKey of [(3S)-oxolan-3-yl] 2-oxo-2-phenylacetate?
The InChIKey is BYZOJCRICGLGFF-JTQLQIEISA-N. The full InChI is InChI=1S/C12H12O4/c13-11(9-4-2-1-3-5-9)12(14)16-10-6-7-15-8-10/h1-5,10H,6-8H2/t10-/m0/s1.
What are the key properties of [(3S)-oxolan-3-yl] 2-oxo-2-phenylacetate?
[(3S)-oxolan-3-yl] 2-oxo-2-phenylacetate has a molecular weight of 220.22 g/mol, XLogP of 1.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-oxolan-3-yl] 2-oxo-2-phenylacetate is sourced from PubChem (CID 10857000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).