6-(oxolan-3-ylmethoxy)-1,3-benzodioxole-5-carboxylic acid

C13H14O6 — CID 55012861

IUPAC6-(oxolan-3-ylmethoxy)-1,3-benzodioxole-5-carboxylic acid
SMILESO=C(O)c1cc2c(cc1OCC1CCOC1)OCO2
InChIInChI=1S/C13H14O6/c14-13(15)9-3-11-12(19-7-18-11)4-10(9)17-6-8-1-2-16-5-8/h3-4,8H,1-2,5-7H2,(H,14,15)
InChIKeyRSHDZDIJJTWIBX-UHFFFAOYSA-N
MW266.25 g/mol
LogP1.53
Rot. Bonds4

About 6-(oxolan-3-ylmethoxy)-1,3-benzodioxole-5-carboxylic acid

6-(oxolan-3-ylmethoxy)-1,3-benzodioxole-5-carboxylic acid (PubChem CID 55012861) has the molecular formula C13H14O6 and a molecular weight of 266.25 g/mol. Its IUPAC name is 6-(oxolan-3-ylmethoxy)-1,3-benzodioxole-5-carboxylic acid.

Molecular Properties

Compound Name6-(oxolan-3-ylmethoxy)-1,3-benzodioxole-5-carboxylic acid
PubChem CID55012861
Molecular FormulaC13H14O6
Molecular Weight266.25 g/mol
Exact Mass266.08
IUPAC Name6-(oxolan-3-ylmethoxy)-1,3-benzodioxole-5-carboxylic acid
SMILESO=C(O)c1cc2c(cc1OCC1CCOC1)OCO2
InChIInChI=1S/C13H14O6/c14-13(15)9-3-11-12(19-7-18-11)4-10(9)17-6-8-1-2-16-5-8/h3-4,8H,1-2,5-7H2,(H,14,15)
InChIKeyRSHDZDIJJTWIBX-UHFFFAOYSA-N
XLogP1.53
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-(oxolan-3-ylmethoxy)-1,3-benzodioxole-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(oxolan-3-ylmethoxy)-1,3-benzodioxole-5-carboxylic acid?
The IUPAC name of 6-(oxolan-3-ylmethoxy)-1,3-benzodioxole-5-carboxylic acid (CID 55012861) is 6-(oxolan-3-ylmethoxy)-1,3-benzodioxole-5-carboxylic acid.
What is the SMILES notation for 6-(oxolan-3-ylmethoxy)-1,3-benzodioxole-5-carboxylic acid?
The canonical SMILES for 6-(oxolan-3-ylmethoxy)-1,3-benzodioxole-5-carboxylic acid is O=C(O)c1cc2c(cc1OCC1CCOC1)OCO2.
What is the InChIKey of 6-(oxolan-3-ylmethoxy)-1,3-benzodioxole-5-carboxylic acid?
The InChIKey is RSHDZDIJJTWIBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O6/c14-13(15)9-3-11-12(19-7-18-11)4-10(9)17-6-8-1-2-16-5-8/h3-4,8H,1-2,5-7H2,(H,14,15).
What are the key properties of 6-(oxolan-3-ylmethoxy)-1,3-benzodioxole-5-carboxylic acid?
6-(oxolan-3-ylmethoxy)-1,3-benzodioxole-5-carboxylic acid has a molecular weight of 266.25 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(oxolan-3-ylmethoxy)-1,3-benzodioxole-5-carboxylic acid is sourced from PubChem (CID 55012861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).