2-hydroxy-7-(oxetan-3-ylmethoxy)-3H-1,4,2-benzodioxaborinine-8-carboxylic acid

C12H13BO7 — CID 174097167

IUPAC2-hydroxy-7-(oxetan-3-ylmethoxy)-3H-1,4,2-benzodioxaborinine-8-carboxylic acid
SMILESO=C(O)c1c(OCC2COC2)ccc2c1OB(O)CO2
InChIInChI=1S/C12H13BO7/c14-12(15)10-8(18-5-7-3-17-4-7)1-2-9-11(10)20-13(16)6-19-9/h1-2,7,16H,3-6H2,(H,14,15)
InChIKeyVLOIKIZGJYWBOY-UHFFFAOYSA-N
MW280.04 g/mol
LogP0.20
Rot. Bonds4

About 2-hydroxy-7-(oxetan-3-ylmethoxy)-3H-1,4,2-benzodioxaborinine-8-carboxylic acid

2-hydroxy-7-(oxetan-3-ylmethoxy)-3H-1,4,2-benzodioxaborinine-8-carboxylic acid (PubChem CID 174097167) has the molecular formula C12H13BO7 and a molecular weight of 280.04 g/mol. Its IUPAC name is 2-hydroxy-7-(oxetan-3-ylmethoxy)-3H-1,4,2-benzodioxaborinine-8-carboxylic acid.

Molecular Properties

Compound Name2-hydroxy-7-(oxetan-3-ylmethoxy)-3H-1,4,2-benzodioxaborinine-8-carboxylic acid
PubChem CID174097167
Molecular FormulaC12H13BO7
Molecular Weight280.04 g/mol
Exact Mass280.08
IUPAC Name2-hydroxy-7-(oxetan-3-ylmethoxy)-3H-1,4,2-benzodioxaborinine-8-carboxylic acid
SMILESO=C(O)c1c(OCC2COC2)ccc2c1OB(O)CO2
InChIInChI=1S/C12H13BO7/c14-12(15)10-8(18-5-7-3-17-4-7)1-2-9-11(10)20-13(16)6-19-9/h1-2,7,16H,3-6H2,(H,14,15)
InChIKeyVLOIKIZGJYWBOY-UHFFFAOYSA-N
XLogP0.20
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.04
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-7-(oxetan-3-ylmethoxy)-3H-1,4,2-benzodioxaborinine-8-carboxylic acid?
The IUPAC name of 2-hydroxy-7-(oxetan-3-ylmethoxy)-3H-1,4,2-benzodioxaborinine-8-carboxylic acid (CID 174097167) is 2-hydroxy-7-(oxetan-3-ylmethoxy)-3H-1,4,2-benzodioxaborinine-8-carboxylic acid.
What is the SMILES notation for 2-hydroxy-7-(oxetan-3-ylmethoxy)-3H-1,4,2-benzodioxaborinine-8-carboxylic acid?
The canonical SMILES for 2-hydroxy-7-(oxetan-3-ylmethoxy)-3H-1,4,2-benzodioxaborinine-8-carboxylic acid is O=C(O)c1c(OCC2COC2)ccc2c1OB(O)CO2.
What is the InChIKey of 2-hydroxy-7-(oxetan-3-ylmethoxy)-3H-1,4,2-benzodioxaborinine-8-carboxylic acid?
The InChIKey is VLOIKIZGJYWBOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BO7/c14-12(15)10-8(18-5-7-3-17-4-7)1-2-9-11(10)20-13(16)6-19-9/h1-2,7,16H,3-6H2,(H,14,15).
What are the key properties of 2-hydroxy-7-(oxetan-3-ylmethoxy)-3H-1,4,2-benzodioxaborinine-8-carboxylic acid?
2-hydroxy-7-(oxetan-3-ylmethoxy)-3H-1,4,2-benzodioxaborinine-8-carboxylic acid has a molecular weight of 280.04 g/mol, XLogP of 0.20, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-7-(oxetan-3-ylmethoxy)-3H-1,4,2-benzodioxaborinine-8-carboxylic acid is sourced from PubChem (CID 174097167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).