ethyl 2-[1-hydroxy-6-(3-hydroxyphenoxy)-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate

C18H19BO6 — CID 58292671

IUPACethyl 2-[1-hydroxy-6-(3-hydroxyphenoxy)-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate
SMILESCCOC(=O)CC1OB(O)c2cc(Oc3cccc(O)c3)cc(C)c21
InChIInChI=1S/C18H19BO6/c1-3-23-17(21)10-16-18-11(2)7-14(9-15(18)19(22)25-16)24-13-6-4-5-12(20)8-13/h4-9,16,20,22H,3,10H2,1-2H3
InChIKeyPAKIYCIOAUYOCD-UHFFFAOYSA-N
MW342.16 g/mol
LogP2.20
Rot. Bonds5

About ethyl 2-[1-hydroxy-6-(3-hydroxyphenoxy)-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate

ethyl 2-[1-hydroxy-6-(3-hydroxyphenoxy)-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate (PubChem CID 58292671) has the molecular formula C18H19BO6 and a molecular weight of 342.16 g/mol. Its IUPAC name is ethyl 2-[1-hydroxy-6-(3-hydroxyphenoxy)-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-hydroxy-6-(3-hydroxyphenoxy)-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate
PubChem CID58292671
Molecular FormulaC18H19BO6
Molecular Weight342.16 g/mol
Exact Mass342.13
IUPAC Nameethyl 2-[1-hydroxy-6-(3-hydroxyphenoxy)-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate
SMILESCCOC(=O)CC1OB(O)c2cc(Oc3cccc(O)c3)cc(C)c21
InChIInChI=1S/C18H19BO6/c1-3-23-17(21)10-16-18-11(2)7-14(9-15(18)19(22)25-16)24-13-6-4-5-12(20)8-13/h4-9,16,20,22H,3,10H2,1-2H3
InChIKeyPAKIYCIOAUYOCD-UHFFFAOYSA-N
XLogP2.20
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.16
LogP ≤ 52.20
H-Bond Donors ≤ 52
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-4-methyl-6-(3-methylphenoxy)-3H-2,1-benzoxaborol-3-yl]acetate;2-[1-hydroxy-4-methyl-6-(3-methylphenoxy)-3H-2,1-benzoxaborol-3-yl]acetic acid
CID 160590447
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-[(3S)-6-[(5-amino-1,3,4-thiadiazol-2-yl)oxy]-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate
CID 58292616
ethyl 2-[6-[[5-(aminomethyl)-2-pyridinyl]oxy]-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate
CID 58292718
2,6-dichloropyrazine;ethyl 2-[6-(6-chloropyrazin-2-yl)oxy-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate;ethyl 2-(1,6-dihydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl)acetate
CID 158534002
ethyl 2-[1-hydroxy-6-[(4-isocyano-2-pyridinyl)oxy]-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate
CID 58292644
ethyl 2-[(3S)-1,6-dihydroxy-3H-2,1-benzoxaborol-3-yl]acetate
CID 129406657
ethyl 2-[1-hydroxy-6-(2-isocyanopyrimidin-4-yl)oxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate
CID 58292649
sodium;2-[6-[(4-chloro-2-pyridinyl)oxy]-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetic acid;ethyl 2-[6-[(4-chloro-2-pyridinyl)oxy]-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate;hydroxide
CID 161316812
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-[6-(2-chloropyrimidin-4-yl)oxy-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate;ethyl 2-(1-hydroxy-4-methyl-6-pyrimidin-4-yloxy-3H-2,1-benzoxaborol-3-yl)acetate
CID 159023620
ethyl 2-(1-hydroxy-4,6-dimethoxy-3H-2,1-benzoxaborol-3-yl)acetate
CID 58292634

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-hydroxy-6-(3-hydroxyphenoxy)-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate?
The IUPAC name of ethyl 2-[1-hydroxy-6-(3-hydroxyphenoxy)-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate (CID 58292671) is ethyl 2-[1-hydroxy-6-(3-hydroxyphenoxy)-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[1-hydroxy-6-(3-hydroxyphenoxy)-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate?
The canonical SMILES for ethyl 2-[1-hydroxy-6-(3-hydroxyphenoxy)-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate is CCOC(=O)CC1OB(O)c2cc(Oc3cccc(O)c3)cc(C)c21.
What is the InChIKey of ethyl 2-[1-hydroxy-6-(3-hydroxyphenoxy)-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate?
The InChIKey is PAKIYCIOAUYOCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BO6/c1-3-23-17(21)10-16-18-11(2)7-14(9-15(18)19(22)25-16)24-13-6-4-5-12(20)8-13/h4-9,16,20,22H,3,10H2,1-2H3.
What are the key properties of ethyl 2-[1-hydroxy-6-(3-hydroxyphenoxy)-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate?
ethyl 2-[1-hydroxy-6-(3-hydroxyphenoxy)-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate has a molecular weight of 342.16 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-hydroxy-6-(3-hydroxyphenoxy)-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate is sourced from PubChem (CID 58292671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).