(3aS,9bS)-4-hydroxy-7-methoxy-1,3,3a,9b-tetrahydrofuro[3,4-c][1,2]benzoxaborinine-6-carboxylic acid

C12H13BO6 — CID 140830408

IUPAC(3aS,9bS)-4-hydroxy-7-methoxy-1,3,3a,9b-tetrahydrofuro[3,4-c][1,2]benzoxaborinine-6-carboxylic acid
SMILESCOc1ccc2c(c1C(=O)O)OB(O)[C@@H]1COC[C@H]21
InChIInChI=1S/C12H13BO6/c1-17-9-3-2-6-7-4-18-5-8(7)13(16)19-11(6)10(9)12(14)15/h2-3,7-8,16H,4-5H2,1H3,(H,14,15)/t7-,8-/m1/s1
InChIKeyHWOIUPRBKIQTNL-HTQZYQBOSA-N
MW264.04 g/mol
LogP0.75
Rot. Bonds2

About (3aS,9bS)-4-hydroxy-7-methoxy-1,3,3a,9b-tetrahydrofuro[3,4-c][1,2]benzoxaborinine-6-carboxylic acid

(3aS,9bS)-4-hydroxy-7-methoxy-1,3,3a,9b-tetrahydrofuro[3,4-c][1,2]benzoxaborinine-6-carboxylic acid (PubChem CID 140830408) has the molecular formula C12H13BO6 and a molecular weight of 264.04 g/mol. Its IUPAC name is (3aS,9bS)-4-hydroxy-7-methoxy-1,3,3a,9b-tetrahydrofuro[3,4-c][1,2]benzoxaborinine-6-carboxylic acid.

Molecular Properties

Compound Name(3aS,9bS)-4-hydroxy-7-methoxy-1,3,3a,9b-tetrahydrofuro[3,4-c][1,2]benzoxaborinine-6-carboxylic acid
PubChem CID140830408
Molecular FormulaC12H13BO6
Molecular Weight264.04 g/mol
Exact Mass264.08
IUPAC Name(3aS,9bS)-4-hydroxy-7-methoxy-1,3,3a,9b-tetrahydrofuro[3,4-c][1,2]benzoxaborinine-6-carboxylic acid
SMILESCOc1ccc2c(c1C(=O)O)OB(O)[C@@H]1COC[C@H]21
InChIInChI=1S/C12H13BO6/c1-17-9-3-2-6-7-4-18-5-8(7)13(16)19-11(6)10(9)12(14)15/h2-3,7-8,16H,4-5H2,1H3,(H,14,15)/t7-,8-/m1/s1
InChIKeyHWOIUPRBKIQTNL-HTQZYQBOSA-N
XLogP0.75
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.04
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 (3aS,9bS)-4-hydroxy-7-methoxy-1,3,3a,9b-tetrahydrofuro[3,4-c][1,2]benzoxaborinine-6-carboxylic acid?
The IUPAC name of (3aS,9bS)-4-hydroxy-7-methoxy-1,3,3a,9b-tetrahydrofuro[3,4-c][1,2]benzoxaborinine-6-carboxylic acid (CID 140830408) is (3aS,9bS)-4-hydroxy-7-methoxy-1,3,3a,9b-tetrahydrofuro[3,4-c][1,2]benzoxaborinine-6-carboxylic acid.
What is the SMILES notation for (3aS,9bS)-4-hydroxy-7-methoxy-1,3,3a,9b-tetrahydrofuro[3,4-c][1,2]benzoxaborinine-6-carboxylic acid?
The canonical SMILES for (3aS,9bS)-4-hydroxy-7-methoxy-1,3,3a,9b-tetrahydrofuro[3,4-c][1,2]benzoxaborinine-6-carboxylic acid is COc1ccc2c(c1C(=O)O)OB(O)[C@@H]1COC[C@H]21.
What is the InChIKey of (3aS,9bS)-4-hydroxy-7-methoxy-1,3,3a,9b-tetrahydrofuro[3,4-c][1,2]benzoxaborinine-6-carboxylic acid?
The InChIKey is HWOIUPRBKIQTNL-HTQZYQBOSA-N. The full InChI is InChI=1S/C12H13BO6/c1-17-9-3-2-6-7-4-18-5-8(7)13(16)19-11(6)10(9)12(14)15/h2-3,7-8,16H,4-5H2,1H3,(H,14,15)/t7-,8-/m1/s1.
What are the key properties of (3aS,9bS)-4-hydroxy-7-methoxy-1,3,3a,9b-tetrahydrofuro[3,4-c][1,2]benzoxaborinine-6-carboxylic acid?
(3aS,9bS)-4-hydroxy-7-methoxy-1,3,3a,9b-tetrahydrofuro[3,4-c][1,2]benzoxaborinine-6-carboxylic acid has a molecular weight of 264.04 g/mol, XLogP of 0.75, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,9bS)-4-hydroxy-7-methoxy-1,3,3a,9b-tetrahydrofuro[3,4-c][1,2]benzoxaborinine-6-carboxylic acid is sourced from PubChem (CID 140830408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).