[5-[[(2R)-oxiran-2-yl]methoxy]-1,3-benzodioxol-4-yl] formate

C11H10O6 — CID 54000340

IUPAC[5-[[(2R)-oxiran-2-yl]methoxy]-1,3-benzodioxol-4-yl] formate
SMILESO=COc1c(OC[C@H]2CO2)ccc2c1OCO2
InChIInChI=1S/C11H10O6/c12-5-15-10-8(14-4-7-3-13-7)1-2-9-11(10)17-6-16-9/h1-2,5,7H,3-4,6H2/t7-/m1/s1
InChIKeyKLCWPARXISYWRT-SSDOTTSWSA-N
MW238.19 g/mol
LogP0.73
Rot. Bonds5

About [5-[[(2R)-oxiran-2-yl]methoxy]-1,3-benzodioxol-4-yl] formate

[5-[[(2R)-oxiran-2-yl]methoxy]-1,3-benzodioxol-4-yl] formate (PubChem CID 54000340) has the molecular formula C11H10O6 and a molecular weight of 238.19 g/mol. Its IUPAC name is [5-[[(2R)-oxiran-2-yl]methoxy]-1,3-benzodioxol-4-yl] formate.

Molecular Properties

Compound Name[5-[[(2R)-oxiran-2-yl]methoxy]-1,3-benzodioxol-4-yl] formate
PubChem CID54000340
Molecular FormulaC11H10O6
Molecular Weight238.19 g/mol
Exact Mass238.05
IUPAC Name[5-[[(2R)-oxiran-2-yl]methoxy]-1,3-benzodioxol-4-yl] formate
SMILESO=COc1c(OC[C@H]2CO2)ccc2c1OCO2
InChIInChI=1S/C11H10O6/c12-5-15-10-8(14-4-7-3-13-7)1-2-9-11(10)17-6-16-9/h1-2,5,7H,3-4,6H2/t7-/m1/s1
InChIKeyKLCWPARXISYWRT-SSDOTTSWSA-N
XLogP0.73
TPSA66.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.19
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-[[(2R)-oxiran-2-yl]methoxy]-1,3-benzodioxol-4-yl] formate?
The IUPAC name of [5-[[(2R)-oxiran-2-yl]methoxy]-1,3-benzodioxol-4-yl] formate (CID 54000340) is [5-[[(2R)-oxiran-2-yl]methoxy]-1,3-benzodioxol-4-yl] formate.
What is the SMILES notation for [5-[[(2R)-oxiran-2-yl]methoxy]-1,3-benzodioxol-4-yl] formate?
The canonical SMILES for [5-[[(2R)-oxiran-2-yl]methoxy]-1,3-benzodioxol-4-yl] formate is O=COc1c(OC[C@H]2CO2)ccc2c1OCO2.
What is the InChIKey of [5-[[(2R)-oxiran-2-yl]methoxy]-1,3-benzodioxol-4-yl] formate?
The InChIKey is KLCWPARXISYWRT-SSDOTTSWSA-N. The full InChI is InChI=1S/C11H10O6/c12-5-15-10-8(14-4-7-3-13-7)1-2-9-11(10)17-6-16-9/h1-2,5,7H,3-4,6H2/t7-/m1/s1.
What are the key properties of [5-[[(2R)-oxiran-2-yl]methoxy]-1,3-benzodioxol-4-yl] formate?
[5-[[(2R)-oxiran-2-yl]methoxy]-1,3-benzodioxol-4-yl] formate has a molecular weight of 238.19 g/mol, XLogP of 0.73, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[(2R)-oxiran-2-yl]methoxy]-1,3-benzodioxol-4-yl] formate is sourced from PubChem (CID 54000340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).