2-[(3,4,5-trimethoxyphenyl)methyl]oxirane

C12H16O4 — CID 12052944

IUPAC2-[(3,4,5-trimethoxyphenyl)methyl]oxirane
SMILESCOc1cc(CC2CO2)cc(OC)c1OC
InChIInChI=1S/C12H16O4/c1-13-10-5-8(4-9-7-16-9)6-11(14-2)12(10)15-3/h5-6,9H,4,7H2,1-3H3
InChIKeyFAOXGRKCMVPVDZ-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.65
Rot. Bonds5

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

2-[(3,4,5-trimethoxyphenyl)methyl]oxirane (PubChem CID 12052944) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is 2-[(3,4,5-trimethoxyphenyl)methyl]oxirane.

Molecular Properties

Compound Name2-[(3,4,5-trimethoxyphenyl)methyl]oxirane
PubChem CID12052944
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name2-[(3,4,5-trimethoxyphenyl)methyl]oxirane
SMILESCOc1cc(CC2CO2)cc(OC)c1OC
InChIInChI=1S/C12H16O4/c1-13-10-5-8(4-9-7-16-9)6-11(14-2)12(10)15-3/h5-6,9H,4,7H2,1-3H3
InChIKeyFAOXGRKCMVPVDZ-UHFFFAOYSA-N
XLogP1.65
TPSA40.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.65
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

(2S,3R,4R)-3,4-bis[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-ol
CID 162911530
2-[[2,6-dimethoxy-4-(oxiran-2-ylmethoxymethyl)phenoxy]methyl]oxirane
CID 118245779
5-(bromomethyl)-1,2,3-tri((113C)methoxy)benzene
CID 71752807
(3S,4R)-3-[(3,4-dimethoxyphenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one
CID 10993417
[3-[5-(hydroxymethyl)-2-(oxiran-2-ylmethoxy)-3-sulfanyloxyphenyl]-5-methoxy-4-(oxiran-2-ylmethoxy)phenyl]methanol
CID 166921870
(3R,3aR,6S,6aR)-3,6-bis(3,4,5-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan
CID 10049223
3-methoxy-6-(oxiran-2-ylmethyl)-1,2-benzothiazole
CID 102062207
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[(3,4,5-trimethoxyphenyl)methyl]oxane-3,4,5-triol
CID 141165728
4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one
CID 78201091
(2S,3S,4S)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-ol
CID 162990120
[2-methoxy-4-(oxiran-2-ylmethyl)phenyl] pyridine-3-carboxylate
CID 44624842
(2R)-1,4-dimethyl-2-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,6-tetrahydropyridin-1-ium
CID 6950095

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4,5-trimethoxyphenyl)methyl]oxirane?
The IUPAC name of 2-[(3,4,5-trimethoxyphenyl)methyl]oxirane (CID 12052944) is 2-[(3,4,5-trimethoxyphenyl)methyl]oxirane.
What is the SMILES notation for 2-[(3,4,5-trimethoxyphenyl)methyl]oxirane?
The canonical SMILES for 2-[(3,4,5-trimethoxyphenyl)methyl]oxirane is COc1cc(CC2CO2)cc(OC)c1OC.
What is the InChIKey of 2-[(3,4,5-trimethoxyphenyl)methyl]oxirane?
The InChIKey is FAOXGRKCMVPVDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-13-10-5-8(4-9-7-16-9)6-11(14-2)12(10)15-3/h5-6,9H,4,7H2,1-3H3.
What are the key properties of 2-[(3,4,5-trimethoxyphenyl)methyl]oxirane?
2-[(3,4,5-trimethoxyphenyl)methyl]oxirane has a molecular weight of 224.26 g/mol, XLogP of 1.65, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4,5-trimethoxyphenyl)methyl]oxirane is sourced from PubChem (CID 12052944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).