(2R)-2-methyl-3-(2,4,5-trimethoxyphenyl)oxirane

C12H16O4 — CID 165363851

IUPAC(2R)-2-methyl-3-(2,4,5-trimethoxyphenyl)oxirane
SMILESCOc1cc(OC)c(C2O[C@@H]2C)cc1OC
InChIInChI=1S/C12H16O4/c1-7-12(16-7)8-5-10(14-3)11(15-4)6-9(8)13-2/h5-7,12H,1-4H3/t7-,12?/m1/s1
InChIKeyNPWQZYRDLOGPMX-OJYJAAIMSA-N
MW224.26 g/mol
LogP2.17
Rot. Bonds4

About (2R)-2-methyl-3-(2,4,5-trimethoxyphenyl)oxirane

(2R)-2-methyl-3-(2,4,5-trimethoxyphenyl)oxirane (PubChem CID 165363851) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is (2R)-2-methyl-3-(2,4,5-trimethoxyphenyl)oxirane.

Molecular Properties

Compound Name(2R)-2-methyl-3-(2,4,5-trimethoxyphenyl)oxirane
PubChem CID165363851
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name(2R)-2-methyl-3-(2,4,5-trimethoxyphenyl)oxirane
SMILESCOc1cc(OC)c(C2O[C@@H]2C)cc1OC
InChIInChI=1S/C12H16O4/c1-7-12(16-7)8-5-10(14-3)11(15-4)6-9(8)13-2/h5-7,12H,1-4H3/t7-,12?/m1/s1
InChIKeyNPWQZYRDLOGPMX-OJYJAAIMSA-N
XLogP2.17
TPSA40.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 52.17
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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Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-3-(2,4,5-trimethoxyphenyl)oxirane?
The IUPAC name of (2R)-2-methyl-3-(2,4,5-trimethoxyphenyl)oxirane (CID 165363851) is (2R)-2-methyl-3-(2,4,5-trimethoxyphenyl)oxirane.
What is the SMILES notation for (2R)-2-methyl-3-(2,4,5-trimethoxyphenyl)oxirane?
The canonical SMILES for (2R)-2-methyl-3-(2,4,5-trimethoxyphenyl)oxirane is COc1cc(OC)c(C2O[C@@H]2C)cc1OC.
What is the InChIKey of (2R)-2-methyl-3-(2,4,5-trimethoxyphenyl)oxirane?
The InChIKey is NPWQZYRDLOGPMX-OJYJAAIMSA-N. The full InChI is InChI=1S/C12H16O4/c1-7-12(16-7)8-5-10(14-3)11(15-4)6-9(8)13-2/h5-7,12H,1-4H3/t7-,12?/m1/s1.
What are the key properties of (2R)-2-methyl-3-(2,4,5-trimethoxyphenyl)oxirane?
(2R)-2-methyl-3-(2,4,5-trimethoxyphenyl)oxirane has a molecular weight of 224.26 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-3-(2,4,5-trimethoxyphenyl)oxirane is sourced from PubChem (CID 165363851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).