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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Related Compounds

methyl 3-(3,4-dimethoxyphenyl)-2,3-dimethyloxirane-2-carboxylate
CID 66438930
methyl 3-(3-ethoxy-4-methoxyphenyl)oxetane-3-carboxylate
CID 116989348
methyl 6-(2-methoxy-5-methylphenyl)-5-oxaspiro[2.4]heptane-6-carboxylate
CID 164571562
methyl 2-(3-chloro-4-cyclohexylphenyl)oxirane-2-carboxylate
CID 88774912
methyl 4-hydroxy-2-(2-methoxy-5-methylphenyl)-4-(2-methoxyphenyl)oxolane-2-carboxylate
CID 175762346
1-(3,4-dimethoxyphenyl)-N-(2-hydroxypropyl)cyclopropane-1-carboxamide
CID 110438039
2-[[2-(3,4-dimethoxyphenyl)-5,5-dimethyl-1,3-dioxan-2-yl]methylsulfanyl]acetic acid
CID 143376932
methyl 1-(4-hydroxy-3-methoxyphenyl)cyclopentane-1-carboxylate
CID 146506690
[1-(3,4-dimethoxyphenyl)cyclopentyl]methanol
CID 13128207
N-(4-acetylphenyl)-1-(3,4-dimethoxyphenyl)cyclopropane-1-carboxamide
CID 110438984
ethyl 2-(3-methoxyphenyl)oxirane-2-carboxylate
CID 174756675
1-(3,4-dimethoxyphenyl)-2-fluorocyclopropane-1-carbohydrazide
CID 102069508

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).