methyl 3-(1,3-benzodioxol-5-yl)-2-methyloxirane-2-carboxylate

C12H12O5 — CID 91600766

IUPACmethyl 3-(1,3-benzodioxol-5-yl)-2-methyloxirane-2-carboxylate
SMILESCOC(=O)C1(C)OC1c1ccc2c(c1)OCO2
InChIInChI=1S/C12H12O5/c1-12(11(13)14-2)10(17-12)7-3-4-8-9(5-7)16-6-15-8/h3-5,10H,6H2,1-2H3
InChIKeyNEWFBAYQRLTJTP-UHFFFAOYSA-N
MW236.22 g/mol
LogP1.42
Rot. Bonds2

About methyl 3-(1,3-benzodioxol-5-yl)-2-methyloxirane-2-carboxylate

methyl 3-(1,3-benzodioxol-5-yl)-2-methyloxirane-2-carboxylate (PubChem CID 91600766) has the molecular formula C12H12O5 and a molecular weight of 236.22 g/mol. Its IUPAC name is methyl 3-(1,3-benzodioxol-5-yl)-2-methyloxirane-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(1,3-benzodioxol-5-yl)-2-methyloxirane-2-carboxylate
PubChem CID91600766
Molecular FormulaC12H12O5
Molecular Weight236.22 g/mol
Exact Mass236.07
IUPAC Namemethyl 3-(1,3-benzodioxol-5-yl)-2-methyloxirane-2-carboxylate
SMILESCOC(=O)C1(C)OC1c1ccc2c(c1)OCO2
InChIInChI=1S/C12H12O5/c1-12(11(13)14-2)10(17-12)7-3-4-8-9(5-7)16-6-15-8/h3-5,10H,6H2,1-2H3
InChIKeyNEWFBAYQRLTJTP-UHFFFAOYSA-N
XLogP1.42
TPSA57.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.22
LogP ≤ 51.42
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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Frequently Asked Questions

What is the IUPAC name of methyl 3-(1,3-benzodioxol-5-yl)-2-methyloxirane-2-carboxylate?
The IUPAC name of methyl 3-(1,3-benzodioxol-5-yl)-2-methyloxirane-2-carboxylate (CID 91600766) is methyl 3-(1,3-benzodioxol-5-yl)-2-methyloxirane-2-carboxylate.
What is the SMILES notation for methyl 3-(1,3-benzodioxol-5-yl)-2-methyloxirane-2-carboxylate?
The canonical SMILES for methyl 3-(1,3-benzodioxol-5-yl)-2-methyloxirane-2-carboxylate is COC(=O)C1(C)OC1c1ccc2c(c1)OCO2.
What is the InChIKey of methyl 3-(1,3-benzodioxol-5-yl)-2-methyloxirane-2-carboxylate?
The InChIKey is NEWFBAYQRLTJTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O5/c1-12(11(13)14-2)10(17-12)7-3-4-8-9(5-7)16-6-15-8/h3-5,10H,6H2,1-2H3.
What are the key properties of methyl 3-(1,3-benzodioxol-5-yl)-2-methyloxirane-2-carboxylate?
methyl 3-(1,3-benzodioxol-5-yl)-2-methyloxirane-2-carboxylate has a molecular weight of 236.22 g/mol, XLogP of 1.42, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1,3-benzodioxol-5-yl)-2-methyloxirane-2-carboxylate is sourced from PubChem (CID 91600766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).