[5-(1-hydroxy-2-methoxy-2-oxoethyl)-1,3-benzodioxol-4-yl]boronic acid

C10H11BO7 — CID 117388047

IUPAC[5-(1-hydroxy-2-methoxy-2-oxoethyl)-1,3-benzodioxol-4-yl]boronic acid
SMILESCOC(=O)C(O)c1ccc2c(c1B(O)O)OCO2
InChIInChI=1S/C10H11BO7/c1-16-10(13)8(12)5-2-3-6-9(18-4-17-6)7(5)11(14)15/h2-3,8,12,14-15H,4H2,1H3
InChIKeyRTLAMOHTUYAAGT-UHFFFAOYSA-N
MW254.00 g/mol
LogP-1.70
Rot. Bonds3

About [5-(1-hydroxy-2-methoxy-2-oxoethyl)-1,3-benzodioxol-4-yl]boronic acid

[5-(1-hydroxy-2-methoxy-2-oxoethyl)-1,3-benzodioxol-4-yl]boronic acid (PubChem CID 117388047) has the molecular formula C10H11BO7 and a molecular weight of 254.00 g/mol. Its IUPAC name is [5-(1-hydroxy-2-methoxy-2-oxoethyl)-1,3-benzodioxol-4-yl]boronic acid.

Molecular Properties

Compound Name[5-(1-hydroxy-2-methoxy-2-oxoethyl)-1,3-benzodioxol-4-yl]boronic acid
PubChem CID117388047
Molecular FormulaC10H11BO7
Molecular Weight254.00 g/mol
Exact Mass254.06
IUPAC Name[5-(1-hydroxy-2-methoxy-2-oxoethyl)-1,3-benzodioxol-4-yl]boronic acid
SMILESCOC(=O)C(O)c1ccc2c(c1B(O)O)OCO2
InChIInChI=1S/C10H11BO7/c1-16-10(13)8(12)5-2-3-6-9(18-4-17-6)7(5)11(14)15/h2-3,8,12,14-15H,4H2,1H3
InChIKeyRTLAMOHTUYAAGT-UHFFFAOYSA-N
XLogP-1.70
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.00
LogP ≤ 5-1.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [5-(1-hydroxy-2-methoxy-2-oxoethyl)-1,3-benzodioxol-4-yl]boronic acid with MolForge

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Related Compounds

methyl 2-hydroxy-2-(5-methyl-1,3-benzodioxol-4-yl)acetate
CID 117321446
4-amino-4-(4-borono-1,3-benzodioxol-5-yl)butanoic acid
CID 117420925
ethyl 2-(4-fluoro-1,3-benzodioxol-5-yl)-2-hydroxyacetate
CID 117356992
methyl 2-(6-bromo-7-methyl-1,3-benzodioxol-5-yl)-2-hydroxyacetate
CID 117487765
methyl 2-(7-bromo-6-hydroxy-1,3-benzodioxol-5-yl)-2-hydroxyacetate
CID 117490165
methyl 2-(6-chloro-1,3-benzodioxol-5-yl)-2-hydroxyacetate
CID 22467215
(5-hydroxy-1,3-benzodioxol-4-yl)boronic acid
CID 130034822
methyl 2-[6-(fluoromethyl)-1,3-benzodioxol-5-yl]-2-hydroxyacetate
CID 117357005
[5-(3-aminopropanoyl)-1,3-benzodioxol-4-yl]boronic acid
CID 117345900
methyl 2-hydroxy-2-[6-(trifluoromethyl)-1,3-benzodioxol-5-yl]acetate
CID 117445672
5-[(1R)-1-aminoethyl]-1,3-benzodioxol-4-ol
CID 130739560
methyl 2-(6-bromo-5-fluoro-1,3-benzodioxol-4-yl)-2-hydroxyacetate
CID 117491996

Frequently Asked Questions

What is the IUPAC name of [5-(1-hydroxy-2-methoxy-2-oxoethyl)-1,3-benzodioxol-4-yl]boronic acid?
The IUPAC name of [5-(1-hydroxy-2-methoxy-2-oxoethyl)-1,3-benzodioxol-4-yl]boronic acid (CID 117388047) is [5-(1-hydroxy-2-methoxy-2-oxoethyl)-1,3-benzodioxol-4-yl]boronic acid.
What is the SMILES notation for [5-(1-hydroxy-2-methoxy-2-oxoethyl)-1,3-benzodioxol-4-yl]boronic acid?
The canonical SMILES for [5-(1-hydroxy-2-methoxy-2-oxoethyl)-1,3-benzodioxol-4-yl]boronic acid is COC(=O)C(O)c1ccc2c(c1B(O)O)OCO2.
What is the InChIKey of [5-(1-hydroxy-2-methoxy-2-oxoethyl)-1,3-benzodioxol-4-yl]boronic acid?
The InChIKey is RTLAMOHTUYAAGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BO7/c1-16-10(13)8(12)5-2-3-6-9(18-4-17-6)7(5)11(14)15/h2-3,8,12,14-15H,4H2,1H3.
What are the key properties of [5-(1-hydroxy-2-methoxy-2-oxoethyl)-1,3-benzodioxol-4-yl]boronic acid?
[5-(1-hydroxy-2-methoxy-2-oxoethyl)-1,3-benzodioxol-4-yl]boronic acid has a molecular weight of 254.00 g/mol, XLogP of -1.70, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(1-hydroxy-2-methoxy-2-oxoethyl)-1,3-benzodioxol-4-yl]boronic acid is sourced from PubChem (CID 117388047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).