methyl (2R,3S)-3-(3,4-dimethoxyphenyl)oxirane-2-carboxylate

C12H14O5 — CID 15262478

IUPACmethyl (2R,3S)-3-(3,4-dimethoxyphenyl)oxirane-2-carboxylate
SMILESCOC(=O)[C@@H]1O[C@H]1c1ccc(OC)c(OC)c1
InChIInChI=1S/C12H14O5/c1-14-8-5-4-7(6-9(8)15-2)10-11(17-10)12(13)16-3/h4-6,10-11H,1-3H3/t10-,11+/m0/s1
InChIKeyTVJWKSMUDASVSJ-WDEREUQCSA-N
MW238.24 g/mol
LogP1.32
Rot. Bonds4

About methyl (2R,3S)-3-(3,4-dimethoxyphenyl)oxirane-2-carboxylate

methyl (2R,3S)-3-(3,4-dimethoxyphenyl)oxirane-2-carboxylate (PubChem CID 15262478) has the molecular formula C12H14O5 and a molecular weight of 238.24 g/mol. Its IUPAC name is methyl (2R,3S)-3-(3,4-dimethoxyphenyl)oxirane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S)-3-(3,4-dimethoxyphenyl)oxirane-2-carboxylate
PubChem CID15262478
Molecular FormulaC12H14O5
Molecular Weight238.24 g/mol
Exact Mass238.08
IUPAC Namemethyl (2R,3S)-3-(3,4-dimethoxyphenyl)oxirane-2-carboxylate
SMILESCOC(=O)[C@@H]1O[C@H]1c1ccc(OC)c(OC)c1
InChIInChI=1S/C12H14O5/c1-14-8-5-4-7(6-9(8)15-2)10-11(17-10)12(13)16-3/h4-6,10-11H,1-3H3/t10-,11+/m0/s1
InChIKeyTVJWKSMUDASVSJ-WDEREUQCSA-N
XLogP1.32
TPSA57.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S,3R)-3-(3-fluorophenyl)oxirane-2-carboxylate
CID 95212361
methyl (3S,4R,5R)-5-(3,4-dimethoxyphenyl)-4-methyl-2-oxooxolane-3-carboxylate
CID 10637526
3-(4-hydroxy-3-methoxyphenyl)oxirane-2-carboxylic acid
CID 131832014
[(2S,3R)-3-(3,4-dimethoxyphenyl)oxiran-2-yl]-(2-phenylmethoxyphenyl)methanone
CID 7036135
(2-bromo-3,4,5-trimethoxyphenyl)-[(2S,3R)-3-(3,4-dimethoxyphenyl)oxiran-2-yl]methanone
CID 124891664
[3-(3,4-dimethoxyphenyl)oxiran-2-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone
CID 46886656
(1R,3R,3aS,4R,6S,6aS)-1,4-bis(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3,6-diol
CID 11973047
methyl (2R,3S)-3-(4-cyanophenyl)oxirane-2-carboxylate
CID 42544346
cis-methyl (1S,2R)-2-(3,4-dimethoxyphenyl)cyclopropane-1-carboxylate
CID 125470953
[(2S,3R)-3-(3,4-dimethoxyphenyl)oxiran-2-yl]-[4-methoxy-2-(methoxymethoxy)phenyl]methanone
CID 14539344
ethyl (2S,3S)-3-(4-cyano-3-methoxyphenyl)oxirane-2-carboxylate
CID 129388126
[3-(4-methoxy-3-phenylmethoxyphenyl)oxiran-2-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 11442314

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-3-(3,4-dimethoxyphenyl)oxirane-2-carboxylate?
The IUPAC name of methyl (2R,3S)-3-(3,4-dimethoxyphenyl)oxirane-2-carboxylate (CID 15262478) is methyl (2R,3S)-3-(3,4-dimethoxyphenyl)oxirane-2-carboxylate.
What is the SMILES notation for methyl (2R,3S)-3-(3,4-dimethoxyphenyl)oxirane-2-carboxylate?
The canonical SMILES for methyl (2R,3S)-3-(3,4-dimethoxyphenyl)oxirane-2-carboxylate is COC(=O)[C@@H]1O[C@H]1c1ccc(OC)c(OC)c1.
What is the InChIKey of methyl (2R,3S)-3-(3,4-dimethoxyphenyl)oxirane-2-carboxylate?
The InChIKey is TVJWKSMUDASVSJ-WDEREUQCSA-N. The full InChI is InChI=1S/C12H14O5/c1-14-8-5-4-7(6-9(8)15-2)10-11(17-10)12(13)16-3/h4-6,10-11H,1-3H3/t10-,11+/m0/s1.
What are the key properties of methyl (2R,3S)-3-(3,4-dimethoxyphenyl)oxirane-2-carboxylate?
methyl (2R,3S)-3-(3,4-dimethoxyphenyl)oxirane-2-carboxylate has a molecular weight of 238.24 g/mol, XLogP of 1.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-3-(3,4-dimethoxyphenyl)oxirane-2-carboxylate is sourced from PubChem (CID 15262478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).