6-(oxan-4-ylmethoxy)-1,3-benzodioxole-5-carboxylic acid

C14H16O6 — CID 62386055

IUPAC6-(oxan-4-ylmethoxy)-1,3-benzodioxole-5-carboxylic acid
SMILESO=C(O)c1cc2c(cc1OCC1CCOCC1)OCO2
InChIInChI=1S/C14H16O6/c15-14(16)10-5-12-13(20-8-19-12)6-11(10)18-7-9-1-3-17-4-2-9/h5-6,9H,1-4,7-8H2,(H,15,16)
InChIKeyMWBNFJKPULTYGM-UHFFFAOYSA-N
MW280.28 g/mol
LogP1.92
Rot. Bonds4

About 6-(oxan-4-ylmethoxy)-1,3-benzodioxole-5-carboxylic acid

6-(oxan-4-ylmethoxy)-1,3-benzodioxole-5-carboxylic acid (PubChem CID 62386055) has the molecular formula C14H16O6 and a molecular weight of 280.28 g/mol. Its IUPAC name is 6-(oxan-4-ylmethoxy)-1,3-benzodioxole-5-carboxylic acid.

Molecular Properties

Compound Name6-(oxan-4-ylmethoxy)-1,3-benzodioxole-5-carboxylic acid
PubChem CID62386055
Molecular FormulaC14H16O6
Molecular Weight280.28 g/mol
Exact Mass280.09
IUPAC Name6-(oxan-4-ylmethoxy)-1,3-benzodioxole-5-carboxylic acid
SMILESO=C(O)c1cc2c(cc1OCC1CCOCC1)OCO2
InChIInChI=1S/C14H16O6/c15-14(16)10-5-12-13(20-8-19-12)6-11(10)18-7-9-1-3-17-4-2-9/h5-6,9H,1-4,7-8H2,(H,15,16)
InChIKeyMWBNFJKPULTYGM-UHFFFAOYSA-N
XLogP1.92
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.92
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-benzodioxole-5-carboxylic acid
CID 63558366
2-chloro-5-(oxan-4-ylmethoxy)benzoic acid
CID 106500528
2-methyl-4-(oxan-4-ylmethoxy)benzoic acid
CID 81282466
6-(3-ethoxypropoxy)-1,3-benzodioxole-5-carboxylic acid
CID 65175519
5-amino-8-(cyclohexylmethoxy)-2,3,4,5-tetrahydro-1-benzoxepine-7-carboxylic acid
CID 18520223
6-[2-(methylamino)-2-oxoethoxy]-1,3-benzodioxole-5-carboxylic acid
CID 54980156
6-(3-methoxy-3-oxopropoxy)-1,3-benzodioxole-5-carboxylic acid
CID 63947884
5-bromo-3-methyl-2-(oxan-4-ylmethoxy)benzoic acid
CID 112620882
6-[2-(3-methoxypropoxy)ethoxy]-1,3-benzodioxole-5-carboxylic acid
CID 103179970
5-methyl-2-(oxolan-3-ylmethoxy)benzoic acid
CID 61379905
4-bromo-2-(cyclopropylmethoxy)benzoic acid
CID 60763604

Frequently Asked Questions

What is the IUPAC name of 6-(oxan-4-ylmethoxy)-1,3-benzodioxole-5-carboxylic acid?
The IUPAC name of 6-(oxan-4-ylmethoxy)-1,3-benzodioxole-5-carboxylic acid (CID 62386055) is 6-(oxan-4-ylmethoxy)-1,3-benzodioxole-5-carboxylic acid.
What is the SMILES notation for 6-(oxan-4-ylmethoxy)-1,3-benzodioxole-5-carboxylic acid?
The canonical SMILES for 6-(oxan-4-ylmethoxy)-1,3-benzodioxole-5-carboxylic acid is O=C(O)c1cc2c(cc1OCC1CCOCC1)OCO2.
What is the InChIKey of 6-(oxan-4-ylmethoxy)-1,3-benzodioxole-5-carboxylic acid?
The InChIKey is MWBNFJKPULTYGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O6/c15-14(16)10-5-12-13(20-8-19-12)6-11(10)18-7-9-1-3-17-4-2-9/h5-6,9H,1-4,7-8H2,(H,15,16).
What are the key properties of 6-(oxan-4-ylmethoxy)-1,3-benzodioxole-5-carboxylic acid?
6-(oxan-4-ylmethoxy)-1,3-benzodioxole-5-carboxylic acid has a molecular weight of 280.28 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(oxan-4-ylmethoxy)-1,3-benzodioxole-5-carboxylic acid is sourced from PubChem (CID 62386055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).