ethyl 2-(1-hydroxy-4,6-dimethoxy-3H-2,1-benzoxaborol-3-yl)acetate

C13H17BO6 — CID 58292634

IUPACethyl 2-(1-hydroxy-4,6-dimethoxy-3H-2,1-benzoxaborol-3-yl)acetate
SMILESCCOC(=O)CC1OB(O)c2cc(OC)cc(OC)c21
InChIInChI=1S/C13H17BO6/c1-4-19-12(15)7-11-13-9(14(16)20-11)5-8(17-2)6-10(13)18-3/h5-6,11,16H,4,7H2,1-3H3
InChIKeyGKOQQMSLVMGLNP-UHFFFAOYSA-N
MW280.08 g/mol
LogP0.42
Rot. Bonds5

About ethyl 2-(1-hydroxy-4,6-dimethoxy-3H-2,1-benzoxaborol-3-yl)acetate

ethyl 2-(1-hydroxy-4,6-dimethoxy-3H-2,1-benzoxaborol-3-yl)acetate (PubChem CID 58292634) has the molecular formula C13H17BO6 and a molecular weight of 280.08 g/mol. Its IUPAC name is ethyl 2-(1-hydroxy-4,6-dimethoxy-3H-2,1-benzoxaborol-3-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(1-hydroxy-4,6-dimethoxy-3H-2,1-benzoxaborol-3-yl)acetate
PubChem CID58292634
Molecular FormulaC13H17BO6
Molecular Weight280.08 g/mol
Exact Mass280.11
IUPAC Nameethyl 2-(1-hydroxy-4,6-dimethoxy-3H-2,1-benzoxaborol-3-yl)acetate
SMILESCCOC(=O)CC1OB(O)c2cc(OC)cc(OC)c21
InChIInChI=1S/C13H17BO6/c1-4-19-12(15)7-11-13-9(14(16)20-11)5-8(17-2)6-10(13)18-3/h5-6,11,16H,4,7H2,1-3H3
InChIKeyGKOQQMSLVMGLNP-UHFFFAOYSA-N
XLogP0.42
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.08
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[1-hydroxy-6-(3-hydroxyphenoxy)-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate
CID 58292671
ethyl 2-[(3S)-6-[(5-amino-1,3,4-thiadiazol-2-yl)oxy]-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate
CID 58292616
lithium;2-[4-chloro-6-(dimethylcarbamoyloxy)-1-hydroxy-3H-2,1-benzoxaborol-3-yl]acetic acid;ethyl 2-[4-chloro-6-(dimethylcarbamoyloxy)-1-hydroxy-3H-2,1-benzoxaborol-3-yl]acetate;hydroxide
CID 159487426
ethyl 2-[1-hydroxy-4-methyl-6-(1-oxidopyridin-1-ium-2-yl)oxy-3H-2,1-benzoxaborol-3-yl]acetate
CID 67252675
ethyl 2-[1-hydroxy-6-[2-[2-(2-methoxy-5-methylphenyl)ethyl]pyrimidin-4-yl]oxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate
CID 58292553
ethyl 2-[(3S)-1,6-dihydroxy-3H-2,1-benzoxaborol-3-yl]acetate
CID 129406657
ethyl 2-[6-[[5-(aminomethyl)-2-pyridinyl]oxy]-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate
CID 58292718
ethyl 2-[1,6-dihydroxy-4-(methoxymethyl)-3H-2,1-benzoxaborol-3-yl]acetate;2-methyloxolane
CID 123228834
2-(1,6-dihydroxy-4-methoxy-3H-2,1-benzoxaborol-3-yl)acetaldehyde
CID 88940479
lithium;2-[6-(6-aminopyrimidin-4-yl)oxy-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetic acid;ethyl 2-[6-(6-aminopyrimidin-4-yl)oxy-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate;hydroxide
CID 161161621
ethyl 2-[1-hydroxy-6-[(4-isocyano-2-pyridinyl)oxy]-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate
CID 58292644
ethyl 2-[1-hydroxy-6-(2-isocyanopyrimidin-4-yl)oxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate
CID 58292649

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1-hydroxy-4,6-dimethoxy-3H-2,1-benzoxaborol-3-yl)acetate?
The IUPAC name of ethyl 2-(1-hydroxy-4,6-dimethoxy-3H-2,1-benzoxaborol-3-yl)acetate (CID 58292634) is ethyl 2-(1-hydroxy-4,6-dimethoxy-3H-2,1-benzoxaborol-3-yl)acetate.
What is the SMILES notation for ethyl 2-(1-hydroxy-4,6-dimethoxy-3H-2,1-benzoxaborol-3-yl)acetate?
The canonical SMILES for ethyl 2-(1-hydroxy-4,6-dimethoxy-3H-2,1-benzoxaborol-3-yl)acetate is CCOC(=O)CC1OB(O)c2cc(OC)cc(OC)c21.
What is the InChIKey of ethyl 2-(1-hydroxy-4,6-dimethoxy-3H-2,1-benzoxaborol-3-yl)acetate?
The InChIKey is GKOQQMSLVMGLNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BO6/c1-4-19-12(15)7-11-13-9(14(16)20-11)5-8(17-2)6-10(13)18-3/h5-6,11,16H,4,7H2,1-3H3.
What are the key properties of ethyl 2-(1-hydroxy-4,6-dimethoxy-3H-2,1-benzoxaborol-3-yl)acetate?
ethyl 2-(1-hydroxy-4,6-dimethoxy-3H-2,1-benzoxaborol-3-yl)acetate has a molecular weight of 280.08 g/mol, XLogP of 0.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-hydroxy-4,6-dimethoxy-3H-2,1-benzoxaborol-3-yl)acetate is sourced from PubChem (CID 58292634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).