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

C12H12O6 — CID 63558366

IUPAC6-(oxolan-3-yloxy)-1,3-benzodioxole-5-carboxylic acid
SMILESO=C(O)c1cc2c(cc1OC1CCOC1)OCO2
InChIInChI=1S/C12H12O6/c13-12(14)8-3-10-11(17-6-16-10)4-9(8)18-7-1-2-15-5-7/h3-4,7H,1-2,5-6H2,(H,13,14)
InChIKeyJRJKSCGUXKWIGA-UHFFFAOYSA-N
MW252.22 g/mol
LogP1.28
Rot. Bonds3

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

6-(oxolan-3-yloxy)-1,3-benzodioxole-5-carboxylic acid (PubChem CID 63558366) has the molecular formula C12H12O6 and a molecular weight of 252.22 g/mol. Its IUPAC name is 6-(oxolan-3-yloxy)-1,3-benzodioxole-5-carboxylic acid.

Molecular Properties

Compound Name6-(oxolan-3-yloxy)-1,3-benzodioxole-5-carboxylic acid
PubChem CID63558366
Molecular FormulaC12H12O6
Molecular Weight252.22 g/mol
Exact Mass252.06
IUPAC Name6-(oxolan-3-yloxy)-1,3-benzodioxole-5-carboxylic acid
SMILESO=C(O)c1cc2c(cc1OC1CCOC1)OCO2
InChIInChI=1S/C12H12O6/c13-12(14)8-3-10-11(17-6-16-10)4-9(8)18-7-1-2-15-5-7/h3-4,7H,1-2,5-6H2,(H,13,14)
InChIKeyJRJKSCGUXKWIGA-UHFFFAOYSA-N
XLogP1.28
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.22
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-(oxolan-3-ylmethoxy)-1,3-benzodioxole-5-carboxylic acid
CID 55012861
[6-(oxolan-3-yloxy)-1,3-benzodioxol-5-yl]methanol
CID 63558987
6-(oxan-4-ylmethoxy)-1,3-benzodioxole-5-carboxylic acid
CID 62386055
4-amino-5-nitro-2-(oxolan-3-yloxy)benzoic acid
CID 90811653
2-amino-3-(oxolan-3-yloxy)benzoic acid
CID 115547271
N-[[6-(oxolan-3-yloxy)-1,3-benzodioxol-5-yl]methyl]propan-2-amine
CID 63557537
1,3-benzodioxole-5,6-dicarboxylic acid
CID 610879
2-amino-4-bromo-5-[(3S)-oxolan-3-yl]oxybenzamide
CID 171479683
4-[(3R)-oxolan-3-yl]oxybenzoic acid
CID 95979365
2-[2-(oxolan-3-yloxy)phenyl]acetic acid
CID 80741380
2-(oxolan-3-yloxy)benzamide
CID 68643948
methyl 4-amino-7-[(3S)-oxolan-3-yl]oxy-1,3-benzodioxole-5-carboxylate
CID 165178704

Frequently Asked Questions

What is the IUPAC name of 6-(oxolan-3-yloxy)-1,3-benzodioxole-5-carboxylic acid?
The IUPAC name of 6-(oxolan-3-yloxy)-1,3-benzodioxole-5-carboxylic acid (CID 63558366) is 6-(oxolan-3-yloxy)-1,3-benzodioxole-5-carboxylic acid.
What is the SMILES notation for 6-(oxolan-3-yloxy)-1,3-benzodioxole-5-carboxylic acid?
The canonical SMILES for 6-(oxolan-3-yloxy)-1,3-benzodioxole-5-carboxylic acid is O=C(O)c1cc2c(cc1OC1CCOC1)OCO2.
What is the InChIKey of 6-(oxolan-3-yloxy)-1,3-benzodioxole-5-carboxylic acid?
The InChIKey is JRJKSCGUXKWIGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O6/c13-12(14)8-3-10-11(17-6-16-10)4-9(8)18-7-1-2-15-5-7/h3-4,7H,1-2,5-6H2,(H,13,14).
What are the key properties of 6-(oxolan-3-yloxy)-1,3-benzodioxole-5-carboxylic acid?
6-(oxolan-3-yloxy)-1,3-benzodioxole-5-carboxylic acid has a molecular weight of 252.22 g/mol, XLogP of 1.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(oxolan-3-yloxy)-1,3-benzodioxole-5-carboxylic acid is sourced from PubChem (CID 63558366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).