(2S,3R)-2-(2,3-dimethoxyphenyl)-5-oxooxolane-3-carboxylic acid

C13H14O6 — CID 97034788

IUPAC(2S,3R)-2-(2,3-dimethoxyphenyl)-5-oxooxolane-3-carboxylic acid
SMILESCOc1cccc([C@H]2OC(=O)C[C@H]2C(=O)O)c1OC
InChIInChI=1S/C13H14O6/c1-17-9-5-3-4-7(12(9)18-2)11-8(13(15)16)6-10(14)19-11/h3-5,8,11H,6H2,1-2H3,(H,15,16)/t8-,11-/m1/s1
InChIKeyYETPCHIJGJYLFH-LDYMZIIASA-N
MW266.25 g/mol
LogP1.39
Rot. Bonds4

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

(2S,3R)-2-(2,3-dimethoxyphenyl)-5-oxooxolane-3-carboxylic acid (PubChem CID 97034788) has the molecular formula C13H14O6 and a molecular weight of 266.25 g/mol. Its IUPAC name is (2S,3R)-2-(2,3-dimethoxyphenyl)-5-oxooxolane-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-2-(2,3-dimethoxyphenyl)-5-oxooxolane-3-carboxylic acid
PubChem CID97034788
Molecular FormulaC13H14O6
Molecular Weight266.25 g/mol
Exact Mass266.08
IUPAC Name(2S,3R)-2-(2,3-dimethoxyphenyl)-5-oxooxolane-3-carboxylic acid
SMILESCOc1cccc([C@H]2OC(=O)C[C@H]2C(=O)O)c1OC
InChIInChI=1S/C13H14O6/c1-17-9-5-3-4-7(12(9)18-2)11-8(13(15)16)6-10(14)19-11/h3-5,8,11H,6H2,1-2H3,(H,15,16)/t8-,11-/m1/s1
InChIKeyYETPCHIJGJYLFH-LDYMZIIASA-N
XLogP1.39
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 ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,3S)-2-(2-methoxyphenyl)-5-oxooxolane-3-carboxylic acid
CID 725397
(2S,3R)-5-oxo-2-(3,4,5-trimethoxyphenyl)oxolane-3-carboxylic acid
CID 97034964
(2R,3S)-5-oxo-2-(3,4,5-trimethoxyphenyl)oxolane-3-carboxylic acid
CID 97034967
3-(2,3-dimethoxyphenyl)oxirane-2-carboxylic acid
CID 4076414
(3R,4S)-4-(2,3-dimethoxyphenyl)pyrrolidine-3-carboxylic acid
CID 56972004
trans-(1R,2R)-2-[2-(2,3-dimethoxyphenyl)phenyl]cyclopropane-1-carboxylic acid
CID 166242383
(3S,4R)-4-(2,3-dimethoxyphenyl)-1-(6-oxo-1H-pyrazine-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 70755018
(2R,3R)-2-(4-fluorophenyl)-5-oxooxolane-3-carboxylic acid
CID 97034913
(3S,4R)-4-(2,3-dimethoxyphenyl)-1-(oxan-4-yl)pyrrolidine-3-carboxylic acid
CID 70754269
(4S,6S)-4-(2,3-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid
CID 908860
5-methoxy-1-methyl-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
CID 115057140
5-(2,3-dimethoxyphenyl)pyrazolidin-3-one
CID 4054499

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-(2,3-dimethoxyphenyl)-5-oxooxolane-3-carboxylic acid?
The IUPAC name of (2S,3R)-2-(2,3-dimethoxyphenyl)-5-oxooxolane-3-carboxylic acid (CID 97034788) is (2S,3R)-2-(2,3-dimethoxyphenyl)-5-oxooxolane-3-carboxylic acid.
What is the SMILES notation for (2S,3R)-2-(2,3-dimethoxyphenyl)-5-oxooxolane-3-carboxylic acid?
The canonical SMILES for (2S,3R)-2-(2,3-dimethoxyphenyl)-5-oxooxolane-3-carboxylic acid is COc1cccc([C@H]2OC(=O)C[C@H]2C(=O)O)c1OC.
What is the InChIKey of (2S,3R)-2-(2,3-dimethoxyphenyl)-5-oxooxolane-3-carboxylic acid?
The InChIKey is YETPCHIJGJYLFH-LDYMZIIASA-N. The full InChI is InChI=1S/C13H14O6/c1-17-9-5-3-4-7(12(9)18-2)11-8(13(15)16)6-10(14)19-11/h3-5,8,11H,6H2,1-2H3,(H,15,16)/t8-,11-/m1/s1.
What are the key properties of (2S,3R)-2-(2,3-dimethoxyphenyl)-5-oxooxolane-3-carboxylic acid?
(2S,3R)-2-(2,3-dimethoxyphenyl)-5-oxooxolane-3-carboxylic acid has a molecular weight of 266.25 g/mol, XLogP of 1.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-(2,3-dimethoxyphenyl)-5-oxooxolane-3-carboxylic acid is sourced from PubChem (CID 97034788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).