formic acid;2-hydroxy-7-methoxy-3,8-dimethyl-3,4-dihydro-1,2-benzoxaborinine;methanol

C13H21BO6 — CID 172578938

IUPACformic acid;2-hydroxy-7-methoxy-3,8-dimethyl-3,4-dihydro-1,2-benzoxaborinine;methanol
SMILESCO.COc1ccc2c(c1C)OB(O)C(C)C2.O=CO
InChIInChI=1S/C11H15BO3.CH2O2.CH4O/c1-7-6-9-4-5-10(14-3)8(2)11(9)15-12(7)13;2-1-3;1-2/h4-5,7,13H,6H2,1-3H3;1H,(H,2,3);2H,1H3
InChIKeyFRHIILSNODCXGB-UHFFFAOYSA-N
MW284.12 g/mol
LogP1.12
Rot. Bonds1

About formic acid;2-hydroxy-7-methoxy-3,8-dimethyl-3,4-dihydro-1,2-benzoxaborinine;methanol

formic acid;2-hydroxy-7-methoxy-3,8-dimethyl-3,4-dihydro-1,2-benzoxaborinine;methanol (PubChem CID 172578938) has the molecular formula C13H21BO6 and a molecular weight of 284.12 g/mol. Its IUPAC name is formic acid;2-hydroxy-7-methoxy-3,8-dimethyl-3,4-dihydro-1,2-benzoxaborinine;methanol.

Molecular Properties

Compound Nameformic acid;2-hydroxy-7-methoxy-3,8-dimethyl-3,4-dihydro-1,2-benzoxaborinine;methanol
PubChem CID172578938
Molecular FormulaC13H21BO6
Molecular Weight284.12 g/mol
Exact Mass284.14
IUPAC Nameformic acid;2-hydroxy-7-methoxy-3,8-dimethyl-3,4-dihydro-1,2-benzoxaborinine;methanol
SMILESCO.COc1ccc2c(c1C)OB(O)C(C)C2.O=CO
InChIInChI=1S/C11H15BO3.CH2O2.CH4O/c1-7-6-9-4-5-10(14-3)8(2)11(9)15-12(7)13;2-1-3;1-2/h4-5,7,13H,6H2,1-3H3;1H,(H,2,3);2H,1H3
InChIKeyFRHIILSNODCXGB-UHFFFAOYSA-N
XLogP1.12
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.12
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-fluoro-2-hydroxy-3-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 142289376
(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
ethyl 3-acetamido-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 144978393
ethyl 2-hydroxy-7-methoxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 144978263
(2R,3R)-2-(4-hydroxyphenyl)-7-methoxy-8-methyl-3,4-dihydro-2H-chromen-3-ol
CID 637885
(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
2-hydroxy-5-methoxy-7b-methyl-1,1a-dihydrocyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid
CID 145433058
(3R)-3-[[2-(azetidin-3-ylsulfanyl)acetyl]amino]-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 140780171
(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
ethyl (3R)-2-hydroxy-3-[2-(2-methoxyphenyl)-2-oxoethyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 153060191
7-fluoro-2-hydroxy-3-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 90271836

Frequently Asked Questions

What is the IUPAC name of formic acid;2-hydroxy-7-methoxy-3,8-dimethyl-3,4-dihydro-1,2-benzoxaborinine;methanol?
The IUPAC name of formic acid;2-hydroxy-7-methoxy-3,8-dimethyl-3,4-dihydro-1,2-benzoxaborinine;methanol (CID 172578938) is formic acid;2-hydroxy-7-methoxy-3,8-dimethyl-3,4-dihydro-1,2-benzoxaborinine;methanol.
What is the SMILES notation for formic acid;2-hydroxy-7-methoxy-3,8-dimethyl-3,4-dihydro-1,2-benzoxaborinine;methanol?
The canonical SMILES for formic acid;2-hydroxy-7-methoxy-3,8-dimethyl-3,4-dihydro-1,2-benzoxaborinine;methanol is CO.COc1ccc2c(c1C)OB(O)C(C)C2.O=CO.
What is the InChIKey of formic acid;2-hydroxy-7-methoxy-3,8-dimethyl-3,4-dihydro-1,2-benzoxaborinine;methanol?
The InChIKey is FRHIILSNODCXGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BO3.CH2O2.CH4O/c1-7-6-9-4-5-10(14-3)8(2)11(9)15-12(7)13;2-1-3;1-2/h4-5,7,13H,6H2,1-3H3;1H,(H,2,3);2H,1H3.
What are the key properties of formic acid;2-hydroxy-7-methoxy-3,8-dimethyl-3,4-dihydro-1,2-benzoxaborinine;methanol?
formic acid;2-hydroxy-7-methoxy-3,8-dimethyl-3,4-dihydro-1,2-benzoxaborinine;methanol has a molecular weight of 284.12 g/mol, XLogP of 1.12, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;2-hydroxy-7-methoxy-3,8-dimethyl-3,4-dihydro-1,2-benzoxaborinine;methanol is sourced from PubChem (CID 172578938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).