(3R,4S)-4-(3,4-dimethoxyphenyl)-2-oxooxolane-3-carboxylic acid

C13H14O6 — CID 124747006

IUPAC(3R,4S)-4-(3,4-dimethoxyphenyl)-2-oxooxolane-3-carboxylic acid
SMILESCOc1ccc([C@H]2COC(=O)[C@H]2C(=O)O)cc1OC
InChIInChI=1S/C13H14O6/c1-17-9-4-3-7(5-10(9)18-2)8-6-19-13(16)11(8)12(14)15/h3-5,8,11H,6H2,1-2H3,(H,14,15)/t8-,11-/m1/s1
InChIKeyOUQWZIPKUAMFEX-LDYMZIIASA-N
MW266.25 g/mol
LogP1.04
Rot. Bonds4

About (3R,4S)-4-(3,4-dimethoxyphenyl)-2-oxooxolane-3-carboxylic acid

(3R,4S)-4-(3,4-dimethoxyphenyl)-2-oxooxolane-3-carboxylic acid (PubChem CID 124747006) has the molecular formula C13H14O6 and a molecular weight of 266.25 g/mol. Its IUPAC name is (3R,4S)-4-(3,4-dimethoxyphenyl)-2-oxooxolane-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-4-(3,4-dimethoxyphenyl)-2-oxooxolane-3-carboxylic acid
PubChem CID124747006
Molecular FormulaC13H14O6
Molecular Weight266.25 g/mol
Exact Mass266.08
IUPAC Name(3R,4S)-4-(3,4-dimethoxyphenyl)-2-oxooxolane-3-carboxylic acid
SMILESCOc1ccc([C@H]2COC(=O)[C@H]2C(=O)O)cc1OC
InChIInChI=1S/C13H14O6/c1-17-9-4-3-7(5-10(9)18-2)8-6-19-13(16)11(8)12(14)15/h3-5,8,11H,6H2,1-2H3,(H,14,15)/t8-,11-/m1/s1
InChIKeyOUQWZIPKUAMFEX-LDYMZIIASA-N
XLogP1.04
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3R,4S)-4-(3,4-dimethoxyphenyl)-2-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

(3R,4R)-4-(4-methoxyphenyl)-2-oxooxolane-3-carboxylic acid
CID 124842580
2-(3,4-dimethoxyphenyl)-4,6-dioxocyclohexane-1-carboxylic acid
CID 150863388
(3R,3aS,6aS)-3-(3,4-dimethoxyphenyl)-3,3a,4,6a-tetrahydro-1H-furo[3,4-c]furan-6-one
CID 162900839
ethyl 2-oxo-4-(3,4,5-trimethoxyphenyl)oxolane-3-carboxylate
CID 119054760
4-[(1R,2R)-2-(3,4-dimethoxyphenyl)cyclopropyl]-1,2-dimethoxybenzene
CID 71406141
(3S,4R)-4-(3,4-dimethoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid
CID 124858013
cis-(1R,2R)-1-amino-2-(3,4-dimethoxyphenyl)cyclopropane-1-carboxylic acid
CID 95002452
(3S,4S)-3-(4-methoxyphenyl)-4-(3-methoxy-4-phenylmethoxyphenyl)oxolan-2-one
CID 177415450
cis-methyl (1S,2R)-2-(3,4-dimethoxyphenyl)cyclopropane-1-carboxylate
CID 125470953
3-[1-benzyl-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-methylpyrrolidine-3-carbonyl]-4-phenyloxolan-2-one
CID 22096467
(3R,4S)-3-(3,4-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-chromen-4-ol
CID 100961451
(3R,4R)-3-(3,4-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-chromen-4-ol
CID 100961450

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(3,4-dimethoxyphenyl)-2-oxooxolane-3-carboxylic acid?
The IUPAC name of (3R,4S)-4-(3,4-dimethoxyphenyl)-2-oxooxolane-3-carboxylic acid (CID 124747006) is (3R,4S)-4-(3,4-dimethoxyphenyl)-2-oxooxolane-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-4-(3,4-dimethoxyphenyl)-2-oxooxolane-3-carboxylic acid?
The canonical SMILES for (3R,4S)-4-(3,4-dimethoxyphenyl)-2-oxooxolane-3-carboxylic acid is COc1ccc([C@H]2COC(=O)[C@H]2C(=O)O)cc1OC.
What is the InChIKey of (3R,4S)-4-(3,4-dimethoxyphenyl)-2-oxooxolane-3-carboxylic acid?
The InChIKey is OUQWZIPKUAMFEX-LDYMZIIASA-N. The full InChI is InChI=1S/C13H14O6/c1-17-9-4-3-7(5-10(9)18-2)8-6-19-13(16)11(8)12(14)15/h3-5,8,11H,6H2,1-2H3,(H,14,15)/t8-,11-/m1/s1.
What are the key properties of (3R,4S)-4-(3,4-dimethoxyphenyl)-2-oxooxolane-3-carboxylic acid?
(3R,4S)-4-(3,4-dimethoxyphenyl)-2-oxooxolane-3-carboxylic acid has a molecular weight of 266.25 g/mol, XLogP of 1.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(3,4-dimethoxyphenyl)-2-oxooxolane-3-carboxylic acid is sourced from PubChem (CID 124747006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).