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

C12H12O5 — CID 124842580

IUPAC(3R,4R)-4-(4-methoxyphenyl)-2-oxooxolane-3-carboxylic acid
SMILESCOc1ccc([C@@H]2COC(=O)[C@H]2C(=O)O)cc1
InChIInChI=1S/C12H12O5/c1-16-8-4-2-7(3-5-8)9-6-17-12(15)10(9)11(13)14/h2-5,9-10H,6H2,1H3,(H,13,14)/t9-,10+/m0/s1
InChIKeyCKBVORIXADHGSD-VHSXEESVSA-N
MW236.22 g/mol
LogP1.04
Rot. Bonds3

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

(3R,4R)-4-(4-methoxyphenyl)-2-oxooxolane-3-carboxylic acid (PubChem CID 124842580) has the molecular formula C12H12O5 and a molecular weight of 236.22 g/mol. Its IUPAC name is (3R,4R)-4-(4-methoxyphenyl)-2-oxooxolane-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-4-(4-methoxyphenyl)-2-oxooxolane-3-carboxylic acid
PubChem CID124842580
Molecular FormulaC12H12O5
Molecular Weight236.22 g/mol
Exact Mass236.07
IUPAC Name(3R,4R)-4-(4-methoxyphenyl)-2-oxooxolane-3-carboxylic acid
SMILESCOc1ccc([C@@H]2COC(=O)[C@H]2C(=O)O)cc1
InChIInChI=1S/C12H12O5/c1-16-8-4-2-7(3-5-8)9-6-17-12(15)10(9)11(13)14/h2-5,9-10H,6H2,1H3,(H,13,14)/t9-,10+/m0/s1
InChIKeyCKBVORIXADHGSD-VHSXEESVSA-N
XLogP1.04
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 ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S,4R)-4-(4-methoxyphenyl)-2-oxopiperidine-3-carboxylic acid
CID 140888273
(2R,3R)-2-(4-methoxyphenyl)-4-methylidene-5-oxooxolane-3-carboxylic acid
CID 102094067
(3S,4S)-3-(4-methoxyphenyl)-4-methyloxolan-2-one
CID 12063777
2-(4-methoxyphenyl)bicyclo[1.1.1]pentane-1,3-dicarboxylic acid
CID 174158364
cis-(1S,2R)-2-(4-methoxyphenyl)cyclohexane-1-carboxylic acid
CID 91536738
(3R,4R)-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 7145970
4-(4-methoxyphenyl)-1,1-dioxothiolane-3-carboxylic acid
CID 84809134
3-(4-methoxyphenyl)cyclobutane-1-carboxylic acid
CID 67514282
4-(4-methoxyphenyl)pyrrolidine-1,3-dicarboxylic acid
CID 135307106
4-(4-methoxyphenyl)-3-phenyl-3,4-dihydro-2H-chromene
CID 20703979
(3S)-3-(4-methoxyphenyl)oxolan-2-one
CID 124514698
(3S,4S)-3-(4-methoxyphenyl)-4-(3-methoxy-4-phenylmethoxyphenyl)oxolan-2-one
CID 177415450

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-(4-methoxyphenyl)-2-oxooxolane-3-carboxylic acid?
The IUPAC name of (3R,4R)-4-(4-methoxyphenyl)-2-oxooxolane-3-carboxylic acid (CID 124842580) is (3R,4R)-4-(4-methoxyphenyl)-2-oxooxolane-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-4-(4-methoxyphenyl)-2-oxooxolane-3-carboxylic acid?
The canonical SMILES for (3R,4R)-4-(4-methoxyphenyl)-2-oxooxolane-3-carboxylic acid is COc1ccc([C@@H]2COC(=O)[C@H]2C(=O)O)cc1.
What is the InChIKey of (3R,4R)-4-(4-methoxyphenyl)-2-oxooxolane-3-carboxylic acid?
The InChIKey is CKBVORIXADHGSD-VHSXEESVSA-N. The full InChI is InChI=1S/C12H12O5/c1-16-8-4-2-7(3-5-8)9-6-17-12(15)10(9)11(13)14/h2-5,9-10H,6H2,1H3,(H,13,14)/t9-,10+/m0/s1.
What are the key properties of (3R,4R)-4-(4-methoxyphenyl)-2-oxooxolane-3-carboxylic acid?
(3R,4R)-4-(4-methoxyphenyl)-2-oxooxolane-3-carboxylic acid has a molecular weight of 236.22 g/mol, XLogP of 1.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-(4-methoxyphenyl)-2-oxooxolane-3-carboxylic acid is sourced from PubChem (CID 124842580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).