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

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Related Compounds

6-(oxan-4-ylmethoxy)-1,3-benzodioxole-5-carboxylic acid
CID 62386055
6-(oxolan-3-yloxy)-1,3-benzodioxole-5-carboxylic acid
CID 63558366
5-methyl-2-(oxolan-3-ylmethoxy)benzoic acid
CID 61379905
2-chloro-5-(oxolan-3-ylmethoxy)benzoic acid
CID 106500594
oxolan-3-ylmethyl 6-amino-1,3-benzodioxole-5-carboxylate
CID 103543566
3-(oxolan-3-ylmethoxy)thiophene-2-carboxylic acid
CID 63336058
6-[2-(methylamino)-2-oxoethoxy]-1,3-benzodioxole-5-carboxylic acid
CID 54980156
4-methyl-3-(oxolan-3-ylmethoxy)benzoic acid
CID 61379995
6-(3-ethoxypropoxy)-1,3-benzodioxole-5-carboxylic acid
CID 65175519
3-chloro-4-(oxolan-3-ylmethoxy)benzoic acid
CID 61379805
1-[4-fluoro-2-(oxolan-3-ylmethoxy)phenyl]ethanone
CID 63067473
5-methoxy-2-nitro-4-(oxolan-3-ylmethoxy)benzoic acid
CID 61313828

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).