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

C12H14O5 — CID 86045599

IUPACmethyl 2-(3,4-dimethoxyphenyl)oxirane-2-carboxylate
SMILESCOC(=O)C1(c2ccc(OC)c(OC)c2)CO1
InChIInChI=1S/C12H14O5/c1-14-9-5-4-8(6-10(9)15-2)12(7-17-12)11(13)16-3/h4-6H,7H2,1-3H3
InChIKeySLJRTUTUSDTVBA-UHFFFAOYSA-N
MW238.24 g/mol
LogP1.10
Rot. Bonds4

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

methyl 2-(3,4-dimethoxyphenyl)oxirane-2-carboxylate (PubChem CID 86045599) has the molecular formula C12H14O5 and a molecular weight of 238.24 g/mol. Its IUPAC name is methyl 2-(3,4-dimethoxyphenyl)oxirane-2-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3,4-dimethoxyphenyl)oxirane-2-carboxylate
PubChem CID86045599
Molecular FormulaC12H14O5
Molecular Weight238.24 g/mol
Exact Mass238.08
IUPAC Namemethyl 2-(3,4-dimethoxyphenyl)oxirane-2-carboxylate
SMILESCOC(=O)C1(c2ccc(OC)c(OC)c2)CO1
InChIInChI=1S/C12H14O5/c1-14-9-5-4-8(6-10(9)15-2)12(7-17-12)11(13)16-3/h4-6H,7H2,1-3H3
InChIKeySLJRTUTUSDTVBA-UHFFFAOYSA-N
XLogP1.10
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 ≤ 51.10
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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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3,4-dimethoxyphenyl)oxirane-2-carboxylate?
The IUPAC name of methyl 2-(3,4-dimethoxyphenyl)oxirane-2-carboxylate (CID 86045599) is methyl 2-(3,4-dimethoxyphenyl)oxirane-2-carboxylate.
What is the SMILES notation for methyl 2-(3,4-dimethoxyphenyl)oxirane-2-carboxylate?
The canonical SMILES for methyl 2-(3,4-dimethoxyphenyl)oxirane-2-carboxylate is COC(=O)C1(c2ccc(OC)c(OC)c2)CO1.
What is the InChIKey of methyl 2-(3,4-dimethoxyphenyl)oxirane-2-carboxylate?
The InChIKey is SLJRTUTUSDTVBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O5/c1-14-9-5-4-8(6-10(9)15-2)12(7-17-12)11(13)16-3/h4-6H,7H2,1-3H3.
What are the key properties of methyl 2-(3,4-dimethoxyphenyl)oxirane-2-carboxylate?
methyl 2-(3,4-dimethoxyphenyl)oxirane-2-carboxylate has a molecular weight of 238.24 g/mol, XLogP of 1.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3,4-dimethoxyphenyl)oxirane-2-carboxylate is sourced from PubChem (CID 86045599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).