potassium (2R,3S)-3-(4-methoxyphenyl)oxirane-2-carboxylate

C10H9KO4 — CID 139621521

IUPACpotassium (2R,3S)-3-(4-methoxyphenyl)oxirane-2-carboxylate
SMILESCOc1ccc([C@@H]2O[C@H]2C(=O)[O-])cc1.[K+]
InChIInChI=1S/C10H10O4.K/c1-13-7-4-2-6(3-5-7)8-9(14-8)10(11)12;/h2-5,8-9H,1H3,(H,11,12);/q;+1/p-1/t8-,9+;/m0./s1
InChIKeyDIDPCMPMOKVSDK-OULXEKPRSA-M
MW232.28 g/mol
LogP-3.11
Rot. Bonds3

About potassium (2R,3S)-3-(4-methoxyphenyl)oxirane-2-carboxylate

potassium (2R,3S)-3-(4-methoxyphenyl)oxirane-2-carboxylate (PubChem CID 139621521) has the molecular formula C10H9KO4 and a molecular weight of 232.28 g/mol. Its IUPAC name is potassium (2R,3S)-3-(4-methoxyphenyl)oxirane-2-carboxylate.

Molecular Properties

Compound Namepotassium (2R,3S)-3-(4-methoxyphenyl)oxirane-2-carboxylate
PubChem CID139621521
Molecular FormulaC10H9KO4
Molecular Weight232.28 g/mol
Exact Mass232.01
IUPAC Namepotassium (2R,3S)-3-(4-methoxyphenyl)oxirane-2-carboxylate
SMILESCOc1ccc([C@@H]2O[C@H]2C(=O)[O-])cc1.[K+]
InChIInChI=1S/C10H10O4.K/c1-13-7-4-2-6(3-5-7)8-9(14-8)10(11)12;/h2-5,8-9H,1H3,(H,11,12);/q;+1/p-1/t8-,9+;/m0./s1
InChIKeyDIDPCMPMOKVSDK-OULXEKPRSA-M
XLogP-3.11
TPSA61.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 5-3.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

potassium (2S,3S)-3-(4-methoxyphenyl)oxirane-2-carboxylate
CID 23702120
(2R,3S)-3-(4-methoxyphenyl)-N-methyloxirane-2-carboxamide
CID 57212777
[(2S,3R)-3-(4-methoxyphenyl)oxiran-2-yl]-phenylmethanone
CID 765186
sodium (2R,3R)-3-phenyloxirane-2-carboxylate
CID 23681615
tert-butyl (2S,3S)-3-(4-methoxyphenyl)oxirane-2-carboxylate
CID 15315317
tert-butyl (2R,3R)-3-(4-methoxyphenyl)oxirane-2-carboxylate
CID 135529667
propan-2-yl (2R,3R)-3-(4-methoxyphenyl)oxirane-2-carboxylate
CID 11107343
(4-methoxyphenyl)-[3-(4-methylphenyl)oxiran-2-yl]methanone
CID 14784200
[(2R,3R)-3-(4-methoxyphenyl)oxiran-2-yl]-(4-methylphenyl)methanone
CID 2421215
2-[(2R,3S)-3-(4-methoxyphenyl)oxiran-2-yl]-N,N-dimethylprop-2-enamide
CID 135886600
(2R,3R)-N-benzyl-3-(4-methoxyphenyl)oxirane-2-carboxamide
CID 135481416
methyl (2R,3R,4S,5S)-3,4-dicyano-5-(4-methoxyphenyl)oxolane-2-carboxylate
CID 95988248

Frequently Asked Questions

What is the IUPAC name of potassium (2R,3S)-3-(4-methoxyphenyl)oxirane-2-carboxylate?
The IUPAC name of potassium (2R,3S)-3-(4-methoxyphenyl)oxirane-2-carboxylate (CID 139621521) is potassium (2R,3S)-3-(4-methoxyphenyl)oxirane-2-carboxylate.
What is the SMILES notation for potassium (2R,3S)-3-(4-methoxyphenyl)oxirane-2-carboxylate?
The canonical SMILES for potassium (2R,3S)-3-(4-methoxyphenyl)oxirane-2-carboxylate is COc1ccc([C@@H]2O[C@H]2C(=O)[O-])cc1.[K+].
What is the InChIKey of potassium (2R,3S)-3-(4-methoxyphenyl)oxirane-2-carboxylate?
The InChIKey is DIDPCMPMOKVSDK-OULXEKPRSA-M. The full InChI is InChI=1S/C10H10O4.K/c1-13-7-4-2-6(3-5-7)8-9(14-8)10(11)12;/h2-5,8-9H,1H3,(H,11,12);/q;+1/p-1/t8-,9+;/m0./s1.
What are the key properties of potassium (2R,3S)-3-(4-methoxyphenyl)oxirane-2-carboxylate?
potassium (2R,3S)-3-(4-methoxyphenyl)oxirane-2-carboxylate has a molecular weight of 232.28 g/mol, XLogP of -3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium (2R,3S)-3-(4-methoxyphenyl)oxirane-2-carboxylate is sourced from PubChem (CID 139621521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).