3-(1-hydroxy-6-methoxy-4-methyl-3H-2,1-benzoxaborol-3-yl)propanoic acid

C12H15BO5 — CID 58292668

IUPAC3-(1-hydroxy-6-methoxy-4-methyl-3H-2,1-benzoxaborol-3-yl)propanoic acid
SMILESCOc1cc(C)c2c(c1)B(O)OC2CCC(=O)O
InChIInChI=1S/C12H15BO5/c1-7-5-8(17-2)6-9-12(7)10(18-13(9)16)3-4-11(14)15/h5-6,10,16H,3-4H2,1-2H3,(H,14,15)
InChIKeyVFAZWMHYACBKLV-UHFFFAOYSA-N
MW250.06 g/mol
LogP0.63
Rot. Bonds4

About 3-(1-hydroxy-6-methoxy-4-methyl-3H-2,1-benzoxaborol-3-yl)propanoic acid

3-(1-hydroxy-6-methoxy-4-methyl-3H-2,1-benzoxaborol-3-yl)propanoic acid (PubChem CID 58292668) has the molecular formula C12H15BO5 and a molecular weight of 250.06 g/mol. Its IUPAC name is 3-(1-hydroxy-6-methoxy-4-methyl-3H-2,1-benzoxaborol-3-yl)propanoic acid.

Molecular Properties

Compound Name3-(1-hydroxy-6-methoxy-4-methyl-3H-2,1-benzoxaborol-3-yl)propanoic acid
PubChem CID58292668
Molecular FormulaC12H15BO5
Molecular Weight250.06 g/mol
Exact Mass250.10
IUPAC Name3-(1-hydroxy-6-methoxy-4-methyl-3H-2,1-benzoxaborol-3-yl)propanoic acid
SMILESCOc1cc(C)c2c(c1)B(O)OC2CCC(=O)O
InChIInChI=1S/C12H15BO5/c1-7-5-8(17-2)6-9-12(7)10(18-13(9)16)3-4-11(14)15/h5-6,10,16H,3-4H2,1-2H3,(H,14,15)
InChIKeyVFAZWMHYACBKLV-UHFFFAOYSA-N
XLogP0.63
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.06
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 3-(1-hydroxy-6-methoxy-4-methyl-3H-2,1-benzoxaborol-3-yl)propanoic acid?
The IUPAC name of 3-(1-hydroxy-6-methoxy-4-methyl-3H-2,1-benzoxaborol-3-yl)propanoic acid (CID 58292668) is 3-(1-hydroxy-6-methoxy-4-methyl-3H-2,1-benzoxaborol-3-yl)propanoic acid.
What is the SMILES notation for 3-(1-hydroxy-6-methoxy-4-methyl-3H-2,1-benzoxaborol-3-yl)propanoic acid?
The canonical SMILES for 3-(1-hydroxy-6-methoxy-4-methyl-3H-2,1-benzoxaborol-3-yl)propanoic acid is COc1cc(C)c2c(c1)B(O)OC2CCC(=O)O.
What is the InChIKey of 3-(1-hydroxy-6-methoxy-4-methyl-3H-2,1-benzoxaborol-3-yl)propanoic acid?
The InChIKey is VFAZWMHYACBKLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BO5/c1-7-5-8(17-2)6-9-12(7)10(18-13(9)16)3-4-11(14)15/h5-6,10,16H,3-4H2,1-2H3,(H,14,15).
What are the key properties of 3-(1-hydroxy-6-methoxy-4-methyl-3H-2,1-benzoxaborol-3-yl)propanoic acid?
3-(1-hydroxy-6-methoxy-4-methyl-3H-2,1-benzoxaborol-3-yl)propanoic acid has a molecular weight of 250.06 g/mol, XLogP of 0.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxy-6-methoxy-4-methyl-3H-2,1-benzoxaborol-3-yl)propanoic acid is sourced from PubChem (CID 58292668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).