ethyl 2,3-dihydroxy-3-(3-hydroxy-5-methylphenyl)propanoate

C12H16O5 — CID 171865738

IUPACethyl 2,3-dihydroxy-3-(3-hydroxy-5-methylphenyl)propanoate
SMILESCCOC(=O)C(O)C(O)c1cc(C)cc(O)c1
InChIInChI=1S/C12H16O5/c1-3-17-12(16)11(15)10(14)8-4-7(2)5-9(13)6-8/h4-6,10-11,13-15H,3H2,1-2H3
InChIKeyAILYRGNMQIBOKD-UHFFFAOYSA-N
MW240.25 g/mol
LogP0.66
Rot. Bonds4

About ethyl 2,3-dihydroxy-3-(3-hydroxy-5-methylphenyl)propanoate

ethyl 2,3-dihydroxy-3-(3-hydroxy-5-methylphenyl)propanoate (PubChem CID 171865738) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is ethyl 2,3-dihydroxy-3-(3-hydroxy-5-methylphenyl)propanoate.

Molecular Properties

Compound Nameethyl 2,3-dihydroxy-3-(3-hydroxy-5-methylphenyl)propanoate
PubChem CID171865738
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Nameethyl 2,3-dihydroxy-3-(3-hydroxy-5-methylphenyl)propanoate
SMILESCCOC(=O)C(O)C(O)c1cc(C)cc(O)c1
InChIInChI=1S/C12H16O5/c1-3-17-12(16)11(15)10(14)8-4-7(2)5-9(13)6-8/h4-6,10-11,13-15H,3H2,1-2H3
InChIKeyAILYRGNMQIBOKD-UHFFFAOYSA-N
XLogP0.66
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2,3-dihydroxy-3-(4-hydroxyphenyl)propanoate
CID 171865553
ethyl 2,3-dihydroxy-3-(4-methoxy-3,5-dimethylphenyl)propanoate
CID 171866441
ethyl 3-(3,4-difluoro-5-hydroxyphenyl)-2,3-dihydroxypropanoate
CID 171866057
ethyl 2,3-dihydroxy-3-(4-hydroxy-3-methylphenyl)propanoate
CID 171865724
ethyl 3-(4-aminophenyl)-2,3-dihydroxypropanoate
CID 171865608
1-(3-hydroxy-5-methylphenyl)propane-1,2,3-triol
CID 170817493
ethyl (2R,3R)-3-(4-chlorophenyl)-2,3-dihydroxypropanoate
CID 102298817
ethyl 2,3-dihydroxy-3-(3-propan-2-ylphenyl)propanoate
CID 171865944
ethyl 3-(2-amino-3,5-dimethylphenyl)-2,3-dihydroxypropanoate
CID 171866152
ethyl 3-(3-carbamoyl-4-hydroxyphenyl)-2,3-dihydroxypropanoate
CID 171866564
ethyl 3-(2-chloropyrimidin-5-yl)-2,3-dihydroxypropanoate
CID 118141576
ethyl 3-(3-fluorophenyl)-2,3-dihydroxypropanoate
CID 171865537

Frequently Asked Questions

What is the IUPAC name of ethyl 2,3-dihydroxy-3-(3-hydroxy-5-methylphenyl)propanoate?
The IUPAC name of ethyl 2,3-dihydroxy-3-(3-hydroxy-5-methylphenyl)propanoate (CID 171865738) is ethyl 2,3-dihydroxy-3-(3-hydroxy-5-methylphenyl)propanoate.
What is the SMILES notation for ethyl 2,3-dihydroxy-3-(3-hydroxy-5-methylphenyl)propanoate?
The canonical SMILES for ethyl 2,3-dihydroxy-3-(3-hydroxy-5-methylphenyl)propanoate is CCOC(=O)C(O)C(O)c1cc(C)cc(O)c1.
What is the InChIKey of ethyl 2,3-dihydroxy-3-(3-hydroxy-5-methylphenyl)propanoate?
The InChIKey is AILYRGNMQIBOKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O5/c1-3-17-12(16)11(15)10(14)8-4-7(2)5-9(13)6-8/h4-6,10-11,13-15H,3H2,1-2H3.
What are the key properties of ethyl 2,3-dihydroxy-3-(3-hydroxy-5-methylphenyl)propanoate?
ethyl 2,3-dihydroxy-3-(3-hydroxy-5-methylphenyl)propanoate has a molecular weight of 240.25 g/mol, XLogP of 0.66, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,3-dihydroxy-3-(3-hydroxy-5-methylphenyl)propanoate is sourced from PubChem (CID 171865738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).