(2R,3R)-2-(4-methoxyphenyl)-4-methylidene-5-oxooxolane-3-carboxylic acid

C13H12O5 — CID 102094067

IUPAC(2R,3R)-2-(4-methoxyphenyl)-4-methylidene-5-oxooxolane-3-carboxylic acid
SMILESC=C1C(=O)O[C@@H](c2ccc(OC)cc2)[C@@H]1C(=O)O
InChIInChI=1S/C13H12O5/c1-7-10(12(14)15)11(18-13(7)16)8-3-5-9(17-2)6-4-8/h3-6,10-11H,1H2,2H3,(H,14,15)/t10-,11+/m1/s1
InChIKeyXGDRDCZVRYTPQU-MNOVXSKESA-N
MW248.23 g/mol
LogP1.55
Rot. Bonds3

About (2R,3R)-2-(4-methoxyphenyl)-4-methylidene-5-oxooxolane-3-carboxylic acid

(2R,3R)-2-(4-methoxyphenyl)-4-methylidene-5-oxooxolane-3-carboxylic acid (PubChem CID 102094067) has the molecular formula C13H12O5 and a molecular weight of 248.23 g/mol. Its IUPAC name is (2R,3R)-2-(4-methoxyphenyl)-4-methylidene-5-oxooxolane-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R)-2-(4-methoxyphenyl)-4-methylidene-5-oxooxolane-3-carboxylic acid
PubChem CID102094067
Molecular FormulaC13H12O5
Molecular Weight248.23 g/mol
Exact Mass248.07
IUPAC Name(2R,3R)-2-(4-methoxyphenyl)-4-methylidene-5-oxooxolane-3-carboxylic acid
SMILESC=C1C(=O)O[C@@H](c2ccc(OC)cc2)[C@@H]1C(=O)O
InChIInChI=1S/C13H12O5/c1-7-10(12(14)15)11(18-13(7)16)8-3-5-9(17-2)6-4-8/h3-6,10-11H,1H2,2H3,(H,14,15)/t10-,11+/m1/s1
InChIKeyXGDRDCZVRYTPQU-MNOVXSKESA-N
XLogP1.55
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.23
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2R,3R)-2-(4-methoxyphenyl)-4-methylidene-5-oxooxolane-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4S,5S)-5-(4-methoxyphenyl)-4-methyl-3-methylideneoxolan-2-one
CID 101402507
methyl (2R,3R)-2-(3-methoxyphenyl)-4-methylidene-5-oxooxolane-3-carboxylate
CID 101100237
(3R,4R)-4-(4-methoxyphenyl)-2-oxooxolane-3-carboxylic acid
CID 124842580
(4R,5R)-5-(4-methoxyphenyl)-3-phenyl-4,5-dihydro-1,2-oxazole-4-carboxylic acid
CID 95988225
(4S,5S)-5-(4-methoxyphenyl)-3-phenyl-4,5-dihydro-1,2-oxazole-4-carboxylic acid
CID 95988226
(2R,3R)-2,3-bis(4-methoxyphenyl)-5-methylidene-1,4-dioxane
CID 11716583
4-benzoyl-5-(4-methoxyphenyl)-1,3-dioxolan-2-one
CID 152983989
[(2S,3R)-3-(4-methoxyphenyl)oxiran-2-yl]-phenylmethanone
CID 765186
(3S,4R)-4-(4-methoxyphenyl)-2-oxopiperidine-3-carboxylic acid
CID 140888273
potassium (2R,3S)-3-(4-methoxyphenyl)oxirane-2-carboxylate
CID 139621521
potassium (2S,3S)-3-(4-methoxyphenyl)oxirane-2-carboxylate
CID 23702120
tert-butyl (2R,3R)-3-(4-methoxyphenyl)oxirane-2-carboxylate
CID 135529667

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-(4-methoxyphenyl)-4-methylidene-5-oxooxolane-3-carboxylic acid?
The IUPAC name of (2R,3R)-2-(4-methoxyphenyl)-4-methylidene-5-oxooxolane-3-carboxylic acid (CID 102094067) is (2R,3R)-2-(4-methoxyphenyl)-4-methylidene-5-oxooxolane-3-carboxylic acid.
What is the SMILES notation for (2R,3R)-2-(4-methoxyphenyl)-4-methylidene-5-oxooxolane-3-carboxylic acid?
The canonical SMILES for (2R,3R)-2-(4-methoxyphenyl)-4-methylidene-5-oxooxolane-3-carboxylic acid is C=C1C(=O)O[C@@H](c2ccc(OC)cc2)[C@@H]1C(=O)O.
What is the InChIKey of (2R,3R)-2-(4-methoxyphenyl)-4-methylidene-5-oxooxolane-3-carboxylic acid?
The InChIKey is XGDRDCZVRYTPQU-MNOVXSKESA-N. The full InChI is InChI=1S/C13H12O5/c1-7-10(12(14)15)11(18-13(7)16)8-3-5-9(17-2)6-4-8/h3-6,10-11H,1H2,2H3,(H,14,15)/t10-,11+/m1/s1.
What are the key properties of (2R,3R)-2-(4-methoxyphenyl)-4-methylidene-5-oxooxolane-3-carboxylic acid?
(2R,3R)-2-(4-methoxyphenyl)-4-methylidene-5-oxooxolane-3-carboxylic acid has a molecular weight of 248.23 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-(4-methoxyphenyl)-4-methylidene-5-oxooxolane-3-carboxylic acid is sourced from PubChem (CID 102094067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).