methyl 5-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-2-hydroxybenzoate

C13H16O7 — CID 171896189

IUPACmethyl 5-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-2-hydroxybenzoate
SMILESCOC(=O)CC(O)C(O)c1ccc(O)c(C(=O)OC)c1
InChIInChI=1S/C13H16O7/c1-19-11(16)6-10(15)12(17)7-3-4-9(14)8(5-7)13(18)20-2/h3-5,10,12,14-15,17H,6H2,1-2H3
InChIKeyGGOXKPJREZPNHP-UHFFFAOYSA-N
MW284.26 g/mol
LogP0.14
Rot. Bonds5

About methyl 5-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-2-hydroxybenzoate

methyl 5-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-2-hydroxybenzoate (PubChem CID 171896189) has the molecular formula C13H16O7 and a molecular weight of 284.26 g/mol. Its IUPAC name is methyl 5-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-2-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 5-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-2-hydroxybenzoate
PubChem CID171896189
Molecular FormulaC13H16O7
Molecular Weight284.26 g/mol
Exact Mass284.09
IUPAC Namemethyl 5-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-2-hydroxybenzoate
SMILESCOC(=O)CC(O)C(O)c1ccc(O)c(C(=O)OC)c1
InChIInChI=1S/C13H16O7/c1-19-11(16)6-10(15)12(17)7-3-4-9(14)8(5-7)13(18)20-2/h3-5,10,12,14-15,17H,6H2,1-2H3
InChIKeyGGOXKPJREZPNHP-UHFFFAOYSA-N
XLogP0.14
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.26
LogP ≤ 50.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-hydroxy-5-(1,2,3-trihydroxypropyl)benzoate
CID 170818438
methyl 4-(3-tert-butyl-4-hydroxyphenyl)-3,4-dihydroxybutanoate
CID 171896182
methyl 5-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2-fluorobenzoate
CID 171897931
methyl 4-(4-chloro-3-methylphenyl)-3,4-dihydroxybutanoate
CID 171895113
methyl 4-(3-amino-1,2-dihydroxypropyl)-2-hydroxybenzoate
CID 170828633
methyl 2-hydroxy-5-[hydroxy(propylamino)methyl]benzoate
CID 166872747
methyl 5-[(1R)-1-aminoethyl]-2-hydroxybenzoate
CID 131104948
methyl 4-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-2,6-difluorobenzoate
CID 171896454
4-(3-chloro-4-methoxycarbonylphenyl)-3,4-dihydroxybutanoic acid
CID 171878228
methyl 2-chloro-5-(1,2,4-trihydroxybutyl)benzoate
CID 171872848
methyl 3,4-dihydroxy-4-(1H-indol-6-yl)butanoate
CID 171895762
methyl 4-(3-fluoro-4-formylphenyl)-3,4-dihydroxybutanoate
CID 171895507

Frequently Asked Questions

What is the IUPAC name of methyl 5-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-2-hydroxybenzoate?
The IUPAC name of methyl 5-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-2-hydroxybenzoate (CID 171896189) is methyl 5-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-2-hydroxybenzoate.
What is the SMILES notation for methyl 5-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-2-hydroxybenzoate?
The canonical SMILES for methyl 5-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-2-hydroxybenzoate is COC(=O)CC(O)C(O)c1ccc(O)c(C(=O)OC)c1.
What is the InChIKey of methyl 5-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-2-hydroxybenzoate?
The InChIKey is GGOXKPJREZPNHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O7/c1-19-11(16)6-10(15)12(17)7-3-4-9(14)8(5-7)13(18)20-2/h3-5,10,12,14-15,17H,6H2,1-2H3.
What are the key properties of methyl 5-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-2-hydroxybenzoate?
methyl 5-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-2-hydroxybenzoate has a molecular weight of 284.26 g/mol, XLogP of 0.14, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-2-hydroxybenzoate is sourced from PubChem (CID 171896189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).