4-hydroxy-7-methoxy-1,3-dihydrofuro[3,4-c][1,2]benzoxaborinine-6-carboxylic acid

C12H11BO6 — CID 140830505

IUPAC4-hydroxy-7-methoxy-1,3-dihydrofuro[3,4-c][1,2]benzoxaborinine-6-carboxylic acid
SMILESCOc1ccc2c(c1C(=O)O)OB(O)C1=C2COC1
InChIInChI=1S/C12H11BO6/c1-17-9-3-2-6-7-4-18-5-8(7)13(16)19-11(6)10(9)12(14)15/h2-3,16H,4-5H2,1H3,(H,14,15)
InChIKeyPXBGIPQPDDGPQL-UHFFFAOYSA-N
MW262.03 g/mol
LogP0.59
Rot. Bonds2

About 4-hydroxy-7-methoxy-1,3-dihydrofuro[3,4-c][1,2]benzoxaborinine-6-carboxylic acid

4-hydroxy-7-methoxy-1,3-dihydrofuro[3,4-c][1,2]benzoxaborinine-6-carboxylic acid (PubChem CID 140830505) has the molecular formula C12H11BO6 and a molecular weight of 262.03 g/mol. Its IUPAC name is 4-hydroxy-7-methoxy-1,3-dihydrofuro[3,4-c][1,2]benzoxaborinine-6-carboxylic acid.

Molecular Properties

Compound Name4-hydroxy-7-methoxy-1,3-dihydrofuro[3,4-c][1,2]benzoxaborinine-6-carboxylic acid
PubChem CID140830505
Molecular FormulaC12H11BO6
Molecular Weight262.03 g/mol
Exact Mass262.06
IUPAC Name4-hydroxy-7-methoxy-1,3-dihydrofuro[3,4-c][1,2]benzoxaborinine-6-carboxylic acid
SMILESCOc1ccc2c(c1C(=O)O)OB(O)C1=C2COC1
InChIInChI=1S/C12H11BO6/c1-17-9-3-2-6-7-4-18-5-8(7)13(16)19-11(6)10(9)12(14)15/h2-3,16H,4-5H2,1H3,(H,14,15)
InChIKeyPXBGIPQPDDGPQL-UHFFFAOYSA-N
XLogP0.59
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.03
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-acetamido-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 144978151
(3aS,9bS)-4-hydroxy-7-methoxy-1,3,3a,9b-tetrahydrofuro[3,4-c][1,2]benzoxaborinine-6-carboxylic acid
CID 140830408
2-hydroxy-5-methoxy-7b-methyl-1,1a-dihydrocyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid
CID 145433058
(4S)-2-hydroxy-4-(hydroxymethyl)-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 153353736
(3R)-3-(3-formamido-2-oxopropyl)-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 146836612
[4-(5-methoxy-2,2-dimethyl-4-oxo-1,3-benzodioxin-8-yl)-2,5-dihydrofuran-3-yl] trifluoromethanesulfonate
CID 145433018
2,6-dimethoxy-3-phenylbenzoic acid
CID 68897922
(3R)-3-[[2-(azetidin-3-ylsulfanyl)acetyl]amino]-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 140780171
7,8-dimethoxy-1H-isochromen-4-one
CID 174773303
2-(2-carboxy-3,4-dimethoxyphenyl)-3,4,5,6-tetramethoxybenzoic acid
CID 22420303
2-ethyl-3,6-dimethoxybenzoic acid
CID 84677566
2-methoxy-6-(2-methoxyphenyl)benzoic acid
CID 22380946

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-7-methoxy-1,3-dihydrofuro[3,4-c][1,2]benzoxaborinine-6-carboxylic acid?
The IUPAC name of 4-hydroxy-7-methoxy-1,3-dihydrofuro[3,4-c][1,2]benzoxaborinine-6-carboxylic acid (CID 140830505) is 4-hydroxy-7-methoxy-1,3-dihydrofuro[3,4-c][1,2]benzoxaborinine-6-carboxylic acid.
What is the SMILES notation for 4-hydroxy-7-methoxy-1,3-dihydrofuro[3,4-c][1,2]benzoxaborinine-6-carboxylic acid?
The canonical SMILES for 4-hydroxy-7-methoxy-1,3-dihydrofuro[3,4-c][1,2]benzoxaborinine-6-carboxylic acid is COc1ccc2c(c1C(=O)O)OB(O)C1=C2COC1.
What is the InChIKey of 4-hydroxy-7-methoxy-1,3-dihydrofuro[3,4-c][1,2]benzoxaborinine-6-carboxylic acid?
The InChIKey is PXBGIPQPDDGPQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BO6/c1-17-9-3-2-6-7-4-18-5-8(7)13(16)19-11(6)10(9)12(14)15/h2-3,16H,4-5H2,1H3,(H,14,15).
What are the key properties of 4-hydroxy-7-methoxy-1,3-dihydrofuro[3,4-c][1,2]benzoxaborinine-6-carboxylic acid?
4-hydroxy-7-methoxy-1,3-dihydrofuro[3,4-c][1,2]benzoxaborinine-6-carboxylic acid has a molecular weight of 262.03 g/mol, XLogP of 0.59, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-7-methoxy-1,3-dihydrofuro[3,4-c][1,2]benzoxaborinine-6-carboxylic acid is sourced from PubChem (CID 140830505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).