[2-[[(2S,3R)-3-(chloromethyl)oxiran-2-yl]methoxy]-3-methoxyphenyl] formate

C12H13ClO5 — CID 22815449

IUPAC[2-[[(2S,3R)-3-(chloromethyl)oxiran-2-yl]methoxy]-3-methoxyphenyl] formate
SMILESCOc1cccc(OC=O)c1OC[C@@H]1O[C@H]1CCl
InChIInChI=1S/C12H13ClO5/c1-15-8-3-2-4-9(17-7-14)12(8)16-6-11-10(5-13)18-11/h2-4,7,10-11H,5-6H2,1H3/t10-,11-/m0/s1
InChIKeyXOIJKYMJLLDINM-QWRGUYRKSA-N
MW272.68 g/mol
LogP1.62
Rot. Bonds7

About [2-[[(2S,3R)-3-(chloromethyl)oxiran-2-yl]methoxy]-3-methoxyphenyl] formate

[2-[[(2S,3R)-3-(chloromethyl)oxiran-2-yl]methoxy]-3-methoxyphenyl] formate (PubChem CID 22815449) has the molecular formula C12H13ClO5 and a molecular weight of 272.68 g/mol. Its IUPAC name is [2-[[(2S,3R)-3-(chloromethyl)oxiran-2-yl]methoxy]-3-methoxyphenyl] formate.

Molecular Properties

Compound Name[2-[[(2S,3R)-3-(chloromethyl)oxiran-2-yl]methoxy]-3-methoxyphenyl] formate
PubChem CID22815449
Molecular FormulaC12H13ClO5
Molecular Weight272.68 g/mol
Exact Mass272.05
IUPAC Name[2-[[(2S,3R)-3-(chloromethyl)oxiran-2-yl]methoxy]-3-methoxyphenyl] formate
SMILESCOc1cccc(OC=O)c1OC[C@@H]1O[C@H]1CCl
InChIInChI=1S/C12H13ClO5/c1-15-8-3-2-4-9(17-7-14)12(8)16-6-11-10(5-13)18-11/h2-4,7,10-11H,5-6H2,1H3/t10-,11-/m0/s1
InChIKeyXOIJKYMJLLDINM-QWRGUYRKSA-N
XLogP1.62
TPSA57.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.68
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[[(2S,3R)-3-(chloromethyl)oxiran-2-yl]methoxy]-3-methoxyphenyl] formate?
The IUPAC name of [2-[[(2S,3R)-3-(chloromethyl)oxiran-2-yl]methoxy]-3-methoxyphenyl] formate (CID 22815449) is [2-[[(2S,3R)-3-(chloromethyl)oxiran-2-yl]methoxy]-3-methoxyphenyl] formate.
What is the SMILES notation for [2-[[(2S,3R)-3-(chloromethyl)oxiran-2-yl]methoxy]-3-methoxyphenyl] formate?
The canonical SMILES for [2-[[(2S,3R)-3-(chloromethyl)oxiran-2-yl]methoxy]-3-methoxyphenyl] formate is COc1cccc(OC=O)c1OC[C@@H]1O[C@H]1CCl.
What is the InChIKey of [2-[[(2S,3R)-3-(chloromethyl)oxiran-2-yl]methoxy]-3-methoxyphenyl] formate?
The InChIKey is XOIJKYMJLLDINM-QWRGUYRKSA-N. The full InChI is InChI=1S/C12H13ClO5/c1-15-8-3-2-4-9(17-7-14)12(8)16-6-11-10(5-13)18-11/h2-4,7,10-11H,5-6H2,1H3/t10-,11-/m0/s1.
What are the key properties of [2-[[(2S,3R)-3-(chloromethyl)oxiran-2-yl]methoxy]-3-methoxyphenyl] formate?
[2-[[(2S,3R)-3-(chloromethyl)oxiran-2-yl]methoxy]-3-methoxyphenyl] formate has a molecular weight of 272.68 g/mol, XLogP of 1.62, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2S,3R)-3-(chloromethyl)oxiran-2-yl]methoxy]-3-methoxyphenyl] formate is sourced from PubChem (CID 22815449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).