methyl 4-(1,3-dioxo-2-benzofuran-4-yl)-3,4-dihydroxybutanoate

C13H12O7 — CID 171896338

IUPACmethyl 4-(1,3-dioxo-2-benzofuran-4-yl)-3,4-dihydroxybutanoate
SMILESCOC(=O)CC(O)C(O)c1cccc2c1C(=O)OC2=O
InChIInChI=1S/C13H12O7/c1-19-9(15)5-8(14)11(16)6-3-2-4-7-10(6)13(18)20-12(7)17/h2-4,8,11,14,16H,5H2,1H3
InChIKeyVZHWPHQNQFZKHP-UHFFFAOYSA-N
MW280.23 g/mol
LogP-0.05
Rot. Bonds4

About methyl 4-(1,3-dioxo-2-benzofuran-4-yl)-3,4-dihydroxybutanoate

methyl 4-(1,3-dioxo-2-benzofuran-4-yl)-3,4-dihydroxybutanoate (PubChem CID 171896338) has the molecular formula C13H12O7 and a molecular weight of 280.23 g/mol. Its IUPAC name is methyl 4-(1,3-dioxo-2-benzofuran-4-yl)-3,4-dihydroxybutanoate.

Molecular Properties

Compound Namemethyl 4-(1,3-dioxo-2-benzofuran-4-yl)-3,4-dihydroxybutanoate
PubChem CID171896338
Molecular FormulaC13H12O7
Molecular Weight280.23 g/mol
Exact Mass280.06
IUPAC Namemethyl 4-(1,3-dioxo-2-benzofuran-4-yl)-3,4-dihydroxybutanoate
SMILESCOC(=O)CC(O)C(O)c1cccc2c1C(=O)OC2=O
InChIInChI=1S/C13H12O7/c1-19-9(15)5-8(14)11(16)6-3-2-4-7-10(6)13(18)20-12(7)17/h2-4,8,11,14,16H,5H2,1H3
InChIKeyVZHWPHQNQFZKHP-UHFFFAOYSA-N
XLogP-0.05
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.23
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)-3,4-dihydroxybutanoate
CID 171896625
4-[1,2-dihydroxy-4-(methylamino)butyl]-2-benzofuran-1,3-dione
CID 171890965
4-(4-chloro-1,2-dihydroxybutyl)-2-benzofuran-1,3-dione
CID 171894548
3-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-2-methylbenzoic acid
CID 171895900
methyl 4-(3-formyl-2-hydroxyphenyl)-3,4-dihydroxybutanoate
CID 171895459
methyl 2-amino-3-(1,2-dihydroxy-4-methoxy-4-oxobutyl)benzoate
CID 171896268
methyl 3,4-dihydroxy-4-(2-propan-2-yloxyphenyl)butanoate
CID 171895922
methyl 3,4-dihydroxy-4-(2-methoxy-3-pyridinyl)butanoate
CID 171895384
methyl 3,4-dihydroxy-4-(2-sulfamoylphenyl)butanoate
CID 171896022
methyl 3,4-dihydroxy-4-(1,2,3,4-tetrahydroisoquinolin-5-yl)butanoate
CID 171895811
methyl 4-(2,3-difluoro-4-methoxyphenyl)-3,4-dihydroxybutanoate
CID 171895946
methyl 4-(5-amino-2-methoxyphenyl)-3,4-dihydroxybutanoate
CID 171895718

Frequently Asked Questions

What is the IUPAC name of methyl 4-(1,3-dioxo-2-benzofuran-4-yl)-3,4-dihydroxybutanoate?
The IUPAC name of methyl 4-(1,3-dioxo-2-benzofuran-4-yl)-3,4-dihydroxybutanoate (CID 171896338) is methyl 4-(1,3-dioxo-2-benzofuran-4-yl)-3,4-dihydroxybutanoate.
What is the SMILES notation for methyl 4-(1,3-dioxo-2-benzofuran-4-yl)-3,4-dihydroxybutanoate?
The canonical SMILES for methyl 4-(1,3-dioxo-2-benzofuran-4-yl)-3,4-dihydroxybutanoate is COC(=O)CC(O)C(O)c1cccc2c1C(=O)OC2=O.
What is the InChIKey of methyl 4-(1,3-dioxo-2-benzofuran-4-yl)-3,4-dihydroxybutanoate?
The InChIKey is VZHWPHQNQFZKHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O7/c1-19-9(15)5-8(14)11(16)6-3-2-4-7-10(6)13(18)20-12(7)17/h2-4,8,11,14,16H,5H2,1H3.
What are the key properties of methyl 4-(1,3-dioxo-2-benzofuran-4-yl)-3,4-dihydroxybutanoate?
methyl 4-(1,3-dioxo-2-benzofuran-4-yl)-3,4-dihydroxybutanoate has a molecular weight of 280.23 g/mol, XLogP of -0.05, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1,3-dioxo-2-benzofuran-4-yl)-3,4-dihydroxybutanoate is sourced from PubChem (CID 171896338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).