(3R)-1-hydroxy-6-methoxy-3-methyl-3H-2,1-benzoxaborole

C9H11BO3 — CID 125426923

IUPAC(3R)-1-hydroxy-6-methoxy-3-methyl-3H-2,1-benzoxaborole
SMILESCOc1ccc2c(c1)B(O)O[C@@H]2C
InChIInChI=1S/C9H11BO3/c1-6-8-4-3-7(12-2)5-9(8)10(11)13-6/h3-6,11H,1-2H3/t6-/m1/s1
InChIKeyPCGVKBCZKISFBL-ZCFIWIBFSA-N
MW178.00 g/mol
LogP0.47
Rot. Bonds1

About (3R)-1-hydroxy-6-methoxy-3-methyl-3H-2,1-benzoxaborole

(3R)-1-hydroxy-6-methoxy-3-methyl-3H-2,1-benzoxaborole (PubChem CID 125426923) has the molecular formula C9H11BO3 and a molecular weight of 178.00 g/mol. Its IUPAC name is (3R)-1-hydroxy-6-methoxy-3-methyl-3H-2,1-benzoxaborole.

Molecular Properties

Compound Name(3R)-1-hydroxy-6-methoxy-3-methyl-3H-2,1-benzoxaborole
PubChem CID125426923
Molecular FormulaC9H11BO3
Molecular Weight178.00 g/mol
Exact Mass178.08
IUPAC Name(3R)-1-hydroxy-6-methoxy-3-methyl-3H-2,1-benzoxaborole
SMILESCOc1ccc2c(c1)B(O)O[C@@H]2C
InChIInChI=1S/C9H11BO3/c1-6-8-4-3-7(12-2)5-9(8)10(11)13-6/h3-6,11H,1-2H3/t6-/m1/s1
InChIKeyPCGVKBCZKISFBL-ZCFIWIBFSA-N
XLogP0.47
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.00
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1-hydroxy-6-methoxy-3H-2,1-benzoxaborol-3-yl)acetic acid
CID 59525332
methyl 3-(1-hydroxy-6-methoxy-3H-2,1-benzoxaborol-3-yl)propanoate
CID 70956013
(1-hydroxy-6-propoxy-3H-2,1-benzoxaborol-3-yl)methanamine
CID 157207276
(1R)-5-methoxy-1,3,3-trimethyl-1H-2-benzofuran
CID 166439561
(2S)-2-(2-chloro-4-methoxyphenyl)oxirane
CID 95436380
acetic acid;1-[[3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-6-yl]oxy]propan-2-ol
CID 68646142
6-methoxy-2,4-dimethyl-3,4-dihydro-1,3,2-benzoxazaborinine
CID 139692111
3-chloro-6-methoxy-9H-xanthen-9-ol
CID 21482902
1-(1-hydroxy-6-pyrazin-2-yloxy-3H-2,1-benzoxaborol-3-yl)propan-2-one
CID 59525424
2-(2,4-dimethoxyphenyl)-3-methylmorpholine
CID 82291917
1-hydroxy-5-(4-isocyano-2,5-dimethylphenoxy)-3,6-dimethyl-3H-2,1-benzoxaborole
CID 58079950
6-methoxy-2,3-dihydro-1-benzofuran-3-ol
CID 63096800

Frequently Asked Questions

What is the IUPAC name of (3R)-1-hydroxy-6-methoxy-3-methyl-3H-2,1-benzoxaborole?
The IUPAC name of (3R)-1-hydroxy-6-methoxy-3-methyl-3H-2,1-benzoxaborole (CID 125426923) is (3R)-1-hydroxy-6-methoxy-3-methyl-3H-2,1-benzoxaborole.
What is the SMILES notation for (3R)-1-hydroxy-6-methoxy-3-methyl-3H-2,1-benzoxaborole?
The canonical SMILES for (3R)-1-hydroxy-6-methoxy-3-methyl-3H-2,1-benzoxaborole is COc1ccc2c(c1)B(O)O[C@@H]2C.
What is the InChIKey of (3R)-1-hydroxy-6-methoxy-3-methyl-3H-2,1-benzoxaborole?
The InChIKey is PCGVKBCZKISFBL-ZCFIWIBFSA-N. The full InChI is InChI=1S/C9H11BO3/c1-6-8-4-3-7(12-2)5-9(8)10(11)13-6/h3-6,11H,1-2H3/t6-/m1/s1.
What are the key properties of (3R)-1-hydroxy-6-methoxy-3-methyl-3H-2,1-benzoxaborole?
(3R)-1-hydroxy-6-methoxy-3-methyl-3H-2,1-benzoxaborole has a molecular weight of 178.00 g/mol, XLogP of 0.47, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-hydroxy-6-methoxy-3-methyl-3H-2,1-benzoxaborole is sourced from PubChem (CID 125426923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).