(2R,3S)-2-(3-ethoxy-4-hydroxyphenyl)-5-oxooxolane-3-carboxylic acid

C13H14O6 — CID 97034807

IUPAC(2R,3S)-2-(3-ethoxy-4-hydroxyphenyl)-5-oxooxolane-3-carboxylic acid
SMILESCCOc1cc([C@@H]2OC(=O)C[C@@H]2C(=O)O)ccc1O
InChIInChI=1S/C13H14O6/c1-2-18-10-5-7(3-4-9(10)14)12-8(13(16)17)6-11(15)19-12/h3-5,8,12,14H,2,6H2,1H3,(H,16,17)/t8-,12-/m0/s1
InChIKeyIKDFVECMMFRLKW-UFBFGSQYSA-N
MW266.25 g/mol
LogP1.48
Rot. Bonds4

About (2R,3S)-2-(3-ethoxy-4-hydroxyphenyl)-5-oxooxolane-3-carboxylic acid

(2R,3S)-2-(3-ethoxy-4-hydroxyphenyl)-5-oxooxolane-3-carboxylic acid (PubChem CID 97034807) has the molecular formula C13H14O6 and a molecular weight of 266.25 g/mol. Its IUPAC name is (2R,3S)-2-(3-ethoxy-4-hydroxyphenyl)-5-oxooxolane-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3S)-2-(3-ethoxy-4-hydroxyphenyl)-5-oxooxolane-3-carboxylic acid
PubChem CID97034807
Molecular FormulaC13H14O6
Molecular Weight266.25 g/mol
Exact Mass266.08
IUPAC Name(2R,3S)-2-(3-ethoxy-4-hydroxyphenyl)-5-oxooxolane-3-carboxylic acid
SMILESCCOc1cc([C@@H]2OC(=O)C[C@@H]2C(=O)O)ccc1O
InChIInChI=1S/C13H14O6/c1-2-18-10-5-7(3-4-9(10)14)12-8(13(16)17)6-11(15)19-12/h3-5,8,12,14H,2,6H2,1H3,(H,16,17)/t8-,12-/m0/s1
InChIKeyIKDFVECMMFRLKW-UFBFGSQYSA-N
XLogP1.48
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-chloro-4-hydroxyphenyl)-5-oxooxolane-3-carboxylic acid
CID 102547393
(2R,3S)-5-oxo-2-(3,4,5-trimethoxyphenyl)oxolane-3-carboxylic acid
CID 97034967
(2S,3R)-5-oxo-2-(3,4,5-trimethoxyphenyl)oxolane-3-carboxylic acid
CID 97034964
(2R,3R)-2-(4-fluorophenyl)-5-oxooxolane-3-carboxylic acid
CID 97034913
(2S,3R)-2-(4-chlorophenyl)-5-oxooxolane-3-carboxylic acid
CID 97034924
5-oxo-2-(4-propan-2-ylphenyl)oxolane-3-carboxylic acid
CID 102547432
(4R,5R)-4-acetyl-5-(3,4-dimethoxyphenyl)oxolan-2-one
CID 71428897
(4S)-4-(3-ethoxy-4-hydroxyphenyl)-1,3-oxazolidin-2-one
CID 130067438
(2R,3R)-5-oxo-2-phenyloxolane-3-carboxylic acid;1-phenylethanamine
CID 10131410
4-[(2R)-azetidin-2-yl]-2-ethoxyphenol
CID 131080980
(2S,3S)-2-(2-methoxyphenyl)-5-oxooxolane-3-carboxylic acid
CID 725397
N-cyclopentyl-2-(3,4-dimethoxyphenyl)-5-oxooxolane-3-carboxamide
CID 4642297

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-(3-ethoxy-4-hydroxyphenyl)-5-oxooxolane-3-carboxylic acid?
The IUPAC name of (2R,3S)-2-(3-ethoxy-4-hydroxyphenyl)-5-oxooxolane-3-carboxylic acid (CID 97034807) is (2R,3S)-2-(3-ethoxy-4-hydroxyphenyl)-5-oxooxolane-3-carboxylic acid.
What is the SMILES notation for (2R,3S)-2-(3-ethoxy-4-hydroxyphenyl)-5-oxooxolane-3-carboxylic acid?
The canonical SMILES for (2R,3S)-2-(3-ethoxy-4-hydroxyphenyl)-5-oxooxolane-3-carboxylic acid is CCOc1cc([C@@H]2OC(=O)C[C@@H]2C(=O)O)ccc1O.
What is the InChIKey of (2R,3S)-2-(3-ethoxy-4-hydroxyphenyl)-5-oxooxolane-3-carboxylic acid?
The InChIKey is IKDFVECMMFRLKW-UFBFGSQYSA-N. The full InChI is InChI=1S/C13H14O6/c1-2-18-10-5-7(3-4-9(10)14)12-8(13(16)17)6-11(15)19-12/h3-5,8,12,14H,2,6H2,1H3,(H,16,17)/t8-,12-/m0/s1.
What are the key properties of (2R,3S)-2-(3-ethoxy-4-hydroxyphenyl)-5-oxooxolane-3-carboxylic acid?
(2R,3S)-2-(3-ethoxy-4-hydroxyphenyl)-5-oxooxolane-3-carboxylic acid has a molecular weight of 266.25 g/mol, XLogP of 1.48, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-(3-ethoxy-4-hydroxyphenyl)-5-oxooxolane-3-carboxylic acid is sourced from PubChem (CID 97034807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).