(4S)-2-hydroxy-4-(hydroxymethyl)-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C11H13BO6 — CID 153353736

IUPAC(4S)-2-hydroxy-4-(hydroxymethyl)-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESCOc1ccc2c(c1C(=O)O)OB(O)C[C@@H]2CO
InChIInChI=1S/C11H13BO6/c1-17-8-3-2-7-6(5-13)4-12(16)18-10(7)9(8)11(14)15/h2-3,6,13,16H,4-5H2,1H3,(H,14,15)/t6-/m1/s1
InChIKeyXHFGMTMLRIUHDH-ZCFIWIBFSA-N
MW252.03 g/mol
LogP0.34
Rot. Bonds3

About (4S)-2-hydroxy-4-(hydroxymethyl)-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

(4S)-2-hydroxy-4-(hydroxymethyl)-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 153353736) has the molecular formula C11H13BO6 and a molecular weight of 252.03 g/mol. Its IUPAC name is (4S)-2-hydroxy-4-(hydroxymethyl)-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

Compound Name(4S)-2-hydroxy-4-(hydroxymethyl)-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID153353736
Molecular FormulaC11H13BO6
Molecular Weight252.03 g/mol
Exact Mass252.08
IUPAC Name(4S)-2-hydroxy-4-(hydroxymethyl)-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESCOc1ccc2c(c1C(=O)O)OB(O)C[C@@H]2CO
InChIInChI=1S/C11H13BO6/c1-17-8-3-2-7-6(5-13)4-12(16)18-10(7)9(8)11(14)15/h2-3,6,13,16H,4-5H2,1H3,(H,14,15)/t6-/m1/s1
InChIKeyXHFGMTMLRIUHDH-ZCFIWIBFSA-N
XLogP0.34
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.03
LogP ≤ 50.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4S)-2-hydroxy-4-(hydroxymethyl)-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-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 (4S)-2-hydroxy-4-(hydroxymethyl)-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The IUPAC name of (4S)-2-hydroxy-4-(hydroxymethyl)-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 153353736) is (4S)-2-hydroxy-4-(hydroxymethyl)-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.
What is the SMILES notation for (4S)-2-hydroxy-4-(hydroxymethyl)-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The canonical SMILES for (4S)-2-hydroxy-4-(hydroxymethyl)-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is COc1ccc2c(c1C(=O)O)OB(O)C[C@@H]2CO.
What is the InChIKey of (4S)-2-hydroxy-4-(hydroxymethyl)-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The InChIKey is XHFGMTMLRIUHDH-ZCFIWIBFSA-N. The full InChI is InChI=1S/C11H13BO6/c1-17-8-3-2-7-6(5-13)4-12(16)18-10(7)9(8)11(14)15/h2-3,6,13,16H,4-5H2,1H3,(H,14,15)/t6-/m1/s1.
What are the key properties of (4S)-2-hydroxy-4-(hydroxymethyl)-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
(4S)-2-hydroxy-4-(hydroxymethyl)-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 252.03 g/mol, XLogP of 0.34, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-hydroxy-4-(hydroxymethyl)-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 153353736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).