(2R,3R)-2-benzyl-5-oxooxolane-3-carboxylic acid

C12H12O4 — CID 101421774

IUPAC(2R,3R)-2-benzyl-5-oxooxolane-3-carboxylic acid
SMILESO=C1C[C@@H](C(=O)O)[C@@H](Cc2ccccc2)O1
InChIInChI=1S/C12H12O4/c13-11-7-9(12(14)15)10(16-11)6-8-4-2-1-3-5-8/h1-5,9-10H,6-7H2,(H,14,15)/t9-,10-/m1/s1
InChIKeyZWLHBYOUXXNHKX-NXEZZACHSA-N
MW220.22 g/mol
LogP1.25
Rot. Bonds3

About (2R,3R)-2-benzyl-5-oxooxolane-3-carboxylic acid

(2R,3R)-2-benzyl-5-oxooxolane-3-carboxylic acid (PubChem CID 101421774) has the molecular formula C12H12O4 and a molecular weight of 220.22 g/mol. Its IUPAC name is (2R,3R)-2-benzyl-5-oxooxolane-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R)-2-benzyl-5-oxooxolane-3-carboxylic acid
PubChem CID101421774
Molecular FormulaC12H12O4
Molecular Weight220.22 g/mol
Exact Mass220.07
IUPAC Name(2R,3R)-2-benzyl-5-oxooxolane-3-carboxylic acid
SMILESO=C1C[C@@H](C(=O)O)[C@@H](Cc2ccccc2)O1
InChIInChI=1S/C12H12O4/c13-11-7-9(12(14)15)10(16-11)6-8-4-2-1-3-5-8/h1-5,9-10H,6-7H2,(H,14,15)/t9-,10-/m1/s1
InChIKeyZWLHBYOUXXNHKX-NXEZZACHSA-N
XLogP1.25
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3S)-5-oxo-2-phenyloxolane-3-carboxylic acid
CID 825874
2-octyl-5-oxooxolane-3-carboxylic acid
CID 141157578
(1R,4aR,7aR)-1-benzyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one
CID 11276286
(2R,3S,3aR,6aR)-2-benzyl-3-hydroxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
CID 46897991
cis-(1R,2S)-2-benzylcyclopropane-1-carboxylic acid
CID 10487497
(3S,4R)-4-benzyl-5-oxooxolane-3-carboxylic acid
CID 102287294
(3R,3aR,6aR)-2-benzyl-3-phenyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
CID 10402189
(4S,5S)-4-benzoyl-5-methyloxolan-2-one
CID 99865015
2-[(2R,3R,4R)-4-hydroxy-6-oxo-2-(phenylmethoxymethyl)oxan-3-yl]acetic acid
CID 70623246
(2R,3S)-5-oxooxolane-2,3-dicarboxylic acid;5-oxooxolane-2,3-dicarboxylic acid
CID 160880182
(5R,6S)-5-acetyl-6-(2-phenylethyl)oxan-2-one
CID 101034778
(2R,3R)-2-(4-chlorophenyl)-5-oxooxolane-3-carboxylic acid
CID 97034925

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-benzyl-5-oxooxolane-3-carboxylic acid?
The IUPAC name of (2R,3R)-2-benzyl-5-oxooxolane-3-carboxylic acid (CID 101421774) is (2R,3R)-2-benzyl-5-oxooxolane-3-carboxylic acid.
What is the SMILES notation for (2R,3R)-2-benzyl-5-oxooxolane-3-carboxylic acid?
The canonical SMILES for (2R,3R)-2-benzyl-5-oxooxolane-3-carboxylic acid is O=C1C[C@@H](C(=O)O)[C@@H](Cc2ccccc2)O1.
What is the InChIKey of (2R,3R)-2-benzyl-5-oxooxolane-3-carboxylic acid?
The InChIKey is ZWLHBYOUXXNHKX-NXEZZACHSA-N. The full InChI is InChI=1S/C12H12O4/c13-11-7-9(12(14)15)10(16-11)6-8-4-2-1-3-5-8/h1-5,9-10H,6-7H2,(H,14,15)/t9-,10-/m1/s1.
What are the key properties of (2R,3R)-2-benzyl-5-oxooxolane-3-carboxylic acid?
(2R,3R)-2-benzyl-5-oxooxolane-3-carboxylic acid has a molecular weight of 220.22 g/mol, XLogP of 1.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-benzyl-5-oxooxolane-3-carboxylic acid is sourced from PubChem (CID 101421774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).