methyl 4-(3-formyl-2-hydroxyphenyl)-3,4-dihydroxybutanoate

C12H14O6 — CID 171895459

IUPACmethyl 4-(3-formyl-2-hydroxyphenyl)-3,4-dihydroxybutanoate
SMILESCOC(=O)CC(O)C(O)c1cccc(C=O)c1O
InChIInChI=1S/C12H14O6/c1-18-10(15)5-9(14)12(17)8-4-2-3-7(6-13)11(8)16/h2-4,6,9,12,14,16-17H,5H2,1H3
InChIKeyCIZWSTMNNZCVAN-UHFFFAOYSA-N
MW254.24 g/mol
LogP0.16
Rot. Bonds5

About methyl 4-(3-formyl-2-hydroxyphenyl)-3,4-dihydroxybutanoate

methyl 4-(3-formyl-2-hydroxyphenyl)-3,4-dihydroxybutanoate (PubChem CID 171895459) has the molecular formula C12H14O6 and a molecular weight of 254.24 g/mol. Its IUPAC name is methyl 4-(3-formyl-2-hydroxyphenyl)-3,4-dihydroxybutanoate.

Molecular Properties

Compound Namemethyl 4-(3-formyl-2-hydroxyphenyl)-3,4-dihydroxybutanoate
PubChem CID171895459
Molecular FormulaC12H14O6
Molecular Weight254.24 g/mol
Exact Mass254.08
IUPAC Namemethyl 4-(3-formyl-2-hydroxyphenyl)-3,4-dihydroxybutanoate
SMILESCOC(=O)CC(O)C(O)c1cccc(C=O)c1O
InChIInChI=1S/C12H14O6/c1-18-10(15)5-9(14)12(17)8-4-2-3-7(6-13)11(8)16/h2-4,6,9,12,14,16-17H,5H2,1H3
InChIKeyCIZWSTMNNZCVAN-UHFFFAOYSA-N
XLogP0.16
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 50.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(3-formyl-2-hydroxyphenyl)-3,4-dihydroxybutanenitrile
CID 171900834
methyl 3,4-dihydroxy-4-(1-hydroxynaphthalen-2-yl)butanoate
CID 171896331
3-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-2-methylbenzoic acid
CID 171895900
methyl 3,4-dihydroxy-4-(2-sulfamoylphenyl)butanoate
CID 171896022
methyl 2-amino-3-(1,2-dihydroxy-4-methoxy-4-oxobutyl)benzoate
CID 171896268
methyl 4-(5-amino-2-methoxyphenyl)-3,4-dihydroxybutanoate
CID 171895718
methyl 3,4-dihydroxy-4-(2-propan-2-yloxyphenyl)butanoate
CID 171895922
methyl 4-(1,3-dioxo-2-benzofuran-4-yl)-3,4-dihydroxybutanoate
CID 171896338
methyl 4-(3-fluoro-4-formylphenyl)-3,4-dihydroxybutanoate
CID 171895507
methyl 4-(2,4-dihydroxyphenyl)-3,4-dihydroxybutanoate
CID 171895180
methyl 3,4-dihydroxy-4-(2-methoxy-3-pyridinyl)butanoate
CID 171895384
methyl 3,4-dihydroxy-4-(2-hydroxy-4-methylphenyl)butanoate
CID 171895218

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-formyl-2-hydroxyphenyl)-3,4-dihydroxybutanoate?
The IUPAC name of methyl 4-(3-formyl-2-hydroxyphenyl)-3,4-dihydroxybutanoate (CID 171895459) is methyl 4-(3-formyl-2-hydroxyphenyl)-3,4-dihydroxybutanoate.
What is the SMILES notation for methyl 4-(3-formyl-2-hydroxyphenyl)-3,4-dihydroxybutanoate?
The canonical SMILES for methyl 4-(3-formyl-2-hydroxyphenyl)-3,4-dihydroxybutanoate is COC(=O)CC(O)C(O)c1cccc(C=O)c1O.
What is the InChIKey of methyl 4-(3-formyl-2-hydroxyphenyl)-3,4-dihydroxybutanoate?
The InChIKey is CIZWSTMNNZCVAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O6/c1-18-10(15)5-9(14)12(17)8-4-2-3-7(6-13)11(8)16/h2-4,6,9,12,14,16-17H,5H2,1H3.
What are the key properties of methyl 4-(3-formyl-2-hydroxyphenyl)-3,4-dihydroxybutanoate?
methyl 4-(3-formyl-2-hydroxyphenyl)-3,4-dihydroxybutanoate has a molecular weight of 254.24 g/mol, XLogP of 0.16, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-formyl-2-hydroxyphenyl)-3,4-dihydroxybutanoate is sourced from PubChem (CID 171895459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).