(2S,3S)-2-(2-methoxyphenyl)-5-oxooxolane-3-carboxylic acid

C12H12O5 — CID 725397

IUPAC(2S,3S)-2-(2-methoxyphenyl)-5-oxooxolane-3-carboxylic acid
SMILESCOc1ccccc1[C@H]1OC(=O)C[C@@H]1C(=O)O
InChIInChI=1S/C12H12O5/c1-16-9-5-3-2-4-7(9)11-8(12(14)15)6-10(13)17-11/h2-5,8,11H,6H2,1H3,(H,14,15)/t8-,11+/m0/s1
InChIKeyLMMNYYZCVYAOOF-GZMMTYOYSA-N
MW236.22 g/mol
LogP1.38
Rot. Bonds3

About (2S,3S)-2-(2-methoxyphenyl)-5-oxooxolane-3-carboxylic acid

(2S,3S)-2-(2-methoxyphenyl)-5-oxooxolane-3-carboxylic acid (PubChem CID 725397) has the molecular formula C12H12O5 and a molecular weight of 236.22 g/mol. Its IUPAC name is (2S,3S)-2-(2-methoxyphenyl)-5-oxooxolane-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-2-(2-methoxyphenyl)-5-oxooxolane-3-carboxylic acid
PubChem CID725397
Molecular FormulaC12H12O5
Molecular Weight236.22 g/mol
Exact Mass236.07
IUPAC Name(2S,3S)-2-(2-methoxyphenyl)-5-oxooxolane-3-carboxylic acid
SMILESCOc1ccccc1[C@H]1OC(=O)C[C@@H]1C(=O)O
InChIInChI=1S/C12H12O5/c1-16-9-5-3-2-4-7(9)11-8(12(14)15)6-10(13)17-11/h2-5,8,11H,6H2,1H3,(H,14,15)/t8-,11+/m0/s1
InChIKeyLMMNYYZCVYAOOF-GZMMTYOYSA-N
XLogP1.38
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.22
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-(2-methoxyphenyl)-5-oxooxolane-3-carboxylic acid?
The IUPAC name of (2S,3S)-2-(2-methoxyphenyl)-5-oxooxolane-3-carboxylic acid (CID 725397) is (2S,3S)-2-(2-methoxyphenyl)-5-oxooxolane-3-carboxylic acid.
What is the SMILES notation for (2S,3S)-2-(2-methoxyphenyl)-5-oxooxolane-3-carboxylic acid?
The canonical SMILES for (2S,3S)-2-(2-methoxyphenyl)-5-oxooxolane-3-carboxylic acid is COc1ccccc1[C@H]1OC(=O)C[C@@H]1C(=O)O.
What is the InChIKey of (2S,3S)-2-(2-methoxyphenyl)-5-oxooxolane-3-carboxylic acid?
The InChIKey is LMMNYYZCVYAOOF-GZMMTYOYSA-N. The full InChI is InChI=1S/C12H12O5/c1-16-9-5-3-2-4-7(9)11-8(12(14)15)6-10(13)17-11/h2-5,8,11H,6H2,1H3,(H,14,15)/t8-,11+/m0/s1.
What are the key properties of (2S,3S)-2-(2-methoxyphenyl)-5-oxooxolane-3-carboxylic acid?
(2S,3S)-2-(2-methoxyphenyl)-5-oxooxolane-3-carboxylic acid has a molecular weight of 236.22 g/mol, XLogP of 1.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-(2-methoxyphenyl)-5-oxooxolane-3-carboxylic acid is sourced from PubChem (CID 725397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).