2-hydroxy-5-methoxy-7b-methyl-1,1a-dihydrocyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid

C12H13BO5 — CID 145433058

IUPAC2-hydroxy-5-methoxy-7b-methyl-1,1a-dihydrocyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid
SMILESCOc1ccc2c(c1C(=O)O)OB(O)C1CC21C
InChIInChI=1S/C12H13BO5/c1-12-5-8(12)13(16)18-10-6(12)3-4-7(17-2)9(10)11(14)15/h3-4,8,16H,5H2,1-2H3,(H,14,15)
InChIKeyMLYATOWUJKFRCA-UHFFFAOYSA-N
MW248.04 g/mol
LogP1.30
Rot. Bonds2

About 2-hydroxy-5-methoxy-7b-methyl-1,1a-dihydrocyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid

2-hydroxy-5-methoxy-7b-methyl-1,1a-dihydrocyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid (PubChem CID 145433058) has the molecular formula C12H13BO5 and a molecular weight of 248.04 g/mol. Its IUPAC name is 2-hydroxy-5-methoxy-7b-methyl-1,1a-dihydrocyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid.

Molecular Properties

Compound Name2-hydroxy-5-methoxy-7b-methyl-1,1a-dihydrocyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid
PubChem CID145433058
Molecular FormulaC12H13BO5
Molecular Weight248.04 g/mol
Exact Mass248.09
IUPAC Name2-hydroxy-5-methoxy-7b-methyl-1,1a-dihydrocyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid
SMILESCOc1ccc2c(c1C(=O)O)OB(O)C1CC21C
InChIInChI=1S/C12H13BO5/c1-12-5-8(12)13(16)18-10-6(12)3-4-7(17-2)9(10)11(14)15/h3-4,8,16H,5H2,1-2H3,(H,14,15)
InChIKeyMLYATOWUJKFRCA-UHFFFAOYSA-N
XLogP1.30
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.04
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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
(3R)-3-(3-formamido-2-oxopropyl)-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 146836612
(3aS,9bS)-4-hydroxy-7-methoxy-1,3,3a,9b-tetrahydrofuro[3,4-c][1,2]benzoxaborinine-6-carboxylic acid
CID 140830408
(3R)-3-[(1R,5S)-2',5'-dioxospiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-1'-yl]-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 142462352
(3R)-2-hydroxy-7-methoxy-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 142514094
(3R)-2-hydroxy-7-methoxy-3-(8-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 142462394
(4S)-2-hydroxy-4-(hydroxymethyl)-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 153353736
(3R)-3-[[2-(azetidin-3-ylsulfanyl)acetyl]amino]-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 140780171
ethyl 3-acetamido-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 144978393
4-hydroxy-7-methoxy-1,3-dihydrofuro[3,4-c][1,2]benzoxaborinine-6-carboxylic acid
CID 140830505
ethyl 2-hydroxy-7-methoxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 144978263
(3R)-2-hydroxy-7-methoxy-3-[2-[2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]sulfanyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 142514088

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-methoxy-7b-methyl-1,1a-dihydrocyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid?
The IUPAC name of 2-hydroxy-5-methoxy-7b-methyl-1,1a-dihydrocyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid (CID 145433058) is 2-hydroxy-5-methoxy-7b-methyl-1,1a-dihydrocyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid.
What is the SMILES notation for 2-hydroxy-5-methoxy-7b-methyl-1,1a-dihydrocyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid?
The canonical SMILES for 2-hydroxy-5-methoxy-7b-methyl-1,1a-dihydrocyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid is COc1ccc2c(c1C(=O)O)OB(O)C1CC21C.
What is the InChIKey of 2-hydroxy-5-methoxy-7b-methyl-1,1a-dihydrocyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid?
The InChIKey is MLYATOWUJKFRCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BO5/c1-12-5-8(12)13(16)18-10-6(12)3-4-7(17-2)9(10)11(14)15/h3-4,8,16H,5H2,1-2H3,(H,14,15).
What are the key properties of 2-hydroxy-5-methoxy-7b-methyl-1,1a-dihydrocyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid?
2-hydroxy-5-methoxy-7b-methyl-1,1a-dihydrocyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid has a molecular weight of 248.04 g/mol, XLogP of 1.30, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-methoxy-7b-methyl-1,1a-dihydrocyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid is sourced from PubChem (CID 145433058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).