ethyl 3-(3-formylphenyl)-2,3-dihydroxy-3-methoxypropanoate

C13H16O6 — CID 171867423

IUPACethyl 3-(3-formylphenyl)-2,3-dihydroxy-3-methoxypropanoate
SMILESCCOC(=O)C(O)C(O)(OC)c1cccc(C=O)c1
InChIInChI=1S/C13H16O6/c1-3-19-12(16)11(15)13(17,18-2)10-6-4-5-9(7-10)8-14/h4-8,11,15,17H,3H2,1-2H3
InChIKeyQSFYUIIQARNRJS-UHFFFAOYSA-N
MW268.26 g/mol
LogP0.21
Rot. Bonds6

About ethyl 3-(3-formylphenyl)-2,3-dihydroxy-3-methoxypropanoate

ethyl 3-(3-formylphenyl)-2,3-dihydroxy-3-methoxypropanoate (PubChem CID 171867423) has the molecular formula C13H16O6 and a molecular weight of 268.26 g/mol. Its IUPAC name is ethyl 3-(3-formylphenyl)-2,3-dihydroxy-3-methoxypropanoate.

Molecular Properties

Compound Nameethyl 3-(3-formylphenyl)-2,3-dihydroxy-3-methoxypropanoate
PubChem CID171867423
Molecular FormulaC13H16O6
Molecular Weight268.26 g/mol
Exact Mass268.09
IUPAC Nameethyl 3-(3-formylphenyl)-2,3-dihydroxy-3-methoxypropanoate
SMILESCCOC(=O)C(O)C(O)(OC)c1cccc(C=O)c1
InChIInChI=1S/C13H16O6/c1-3-19-12(16)11(15)13(17,18-2)10-6-4-5-9(7-10)8-14/h4-8,11,15,17H,3H2,1-2H3
InChIKeyQSFYUIIQARNRJS-UHFFFAOYSA-N
XLogP0.21
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.26
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethyl 2,2-difluoro-2-(3-formylphenyl)acetate
CID 118646999
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CID 171270831
3-(2-hydroxy-3,3-dimethylbutan-2-yl)benzaldehyde
CID 115024778
ethyl 2-(3-formylphenyl)sulfanylbutanoate
CID 66354075
ethyl (E)-3-(3-formylphenyl)prop-2-enoate
CID 11310219
ethyl 2-[3-(2-fluoropropan-2-yl)phenyl]-2-hydroxyacetate
CID 117353293
4-[(1R,2R)-1-amino-2-hydroxy-1-methoxypentyl]benzaldehyde
CID 171270418
2-ethoxycarbonyl-4-hydroxy-4-phenylpentanoic acid
CID 113360333
diethyl 2-methyl-2-[3-(2-phenylethenyl)phenyl]propanedioate
CID 71380723
methyl (2S)-2-amino-3-(3-formylphenyl)propanoate
CID 123194061
ethyl 2-hydroxy-2-phenylacetate
CID 90673198
ethyl (2S)-2-(4-tert-butylphenyl)-2-hydroxyacetate
CID 94376486

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-formylphenyl)-2,3-dihydroxy-3-methoxypropanoate?
The IUPAC name of ethyl 3-(3-formylphenyl)-2,3-dihydroxy-3-methoxypropanoate (CID 171867423) is ethyl 3-(3-formylphenyl)-2,3-dihydroxy-3-methoxypropanoate.
What is the SMILES notation for ethyl 3-(3-formylphenyl)-2,3-dihydroxy-3-methoxypropanoate?
The canonical SMILES for ethyl 3-(3-formylphenyl)-2,3-dihydroxy-3-methoxypropanoate is CCOC(=O)C(O)C(O)(OC)c1cccc(C=O)c1.
What is the InChIKey of ethyl 3-(3-formylphenyl)-2,3-dihydroxy-3-methoxypropanoate?
The InChIKey is QSFYUIIQARNRJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O6/c1-3-19-12(16)11(15)13(17,18-2)10-6-4-5-9(7-10)8-14/h4-8,11,15,17H,3H2,1-2H3.
What are the key properties of ethyl 3-(3-formylphenyl)-2,3-dihydroxy-3-methoxypropanoate?
ethyl 3-(3-formylphenyl)-2,3-dihydroxy-3-methoxypropanoate has a molecular weight of 268.26 g/mol, XLogP of 0.21, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-formylphenyl)-2,3-dihydroxy-3-methoxypropanoate is sourced from PubChem (CID 171867423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).