ethyl 2,3-dihydroxy-3-(2-hydroxy-3-methoxyphenyl)propanoate

C12H16O6 — CID 171865973

IUPACethyl 2,3-dihydroxy-3-(2-hydroxy-3-methoxyphenyl)propanoate
SMILESCCOC(=O)C(O)C(O)c1cccc(OC)c1O
InChIInChI=1S/C12H16O6/c1-3-18-12(16)11(15)10(14)7-5-4-6-8(17-2)9(7)13/h4-6,10-11,13-15H,3H2,1-2H3
InChIKeyRZQTVDOFEZMFAD-UHFFFAOYSA-N
MW256.25 g/mol
LogP0.36
Rot. Bonds5

About ethyl 2,3-dihydroxy-3-(2-hydroxy-3-methoxyphenyl)propanoate

ethyl 2,3-dihydroxy-3-(2-hydroxy-3-methoxyphenyl)propanoate (PubChem CID 171865973) has the molecular formula C12H16O6 and a molecular weight of 256.25 g/mol. Its IUPAC name is ethyl 2,3-dihydroxy-3-(2-hydroxy-3-methoxyphenyl)propanoate.

Molecular Properties

Compound Nameethyl 2,3-dihydroxy-3-(2-hydroxy-3-methoxyphenyl)propanoate
PubChem CID171865973
Molecular FormulaC12H16O6
Molecular Weight256.25 g/mol
Exact Mass256.09
IUPAC Nameethyl 2,3-dihydroxy-3-(2-hydroxy-3-methoxyphenyl)propanoate
SMILESCCOC(=O)C(O)C(O)c1cccc(OC)c1O
InChIInChI=1S/C12H16O6/c1-3-18-12(16)11(15)10(14)7-5-4-6-8(17-2)9(7)13/h4-6,10-11,13-15H,3H2,1-2H3
InChIKeyRZQTVDOFEZMFAD-UHFFFAOYSA-N
XLogP0.36
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 50.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (3R)-3-amino-2-fluoro-3-(2-hydroxy-3-methoxyphenyl)propanoate
CID 171243721
ethyl (3R)-3-amino-3-(2-hydroxy-3-methoxyphenyl)propanoate
CID 171212314
3,4-dihydroxy-4-(2-hydroxy-3-methoxyphenyl)butanamide
CID 171899043
ethyl 2,3-dihydroxy-3-(4-hydroxy-2-methoxyphenyl)propanoate
CID 171865971
ethyl 2,3-dihydroxy-3-(4-methoxy-3-pyridinyl)propanoate
CID 171865897
ethyl 2,3-dihydroxy-3-(2-sulfanylphenyl)propanoate
CID 171865532
ethyl 3-(2-ethylphenyl)-2,3-dihydroxypropanoate
CID 171865666
ethyl 2,3-dihydroxy-3-(4-methoxy-2,5-dimethylphenyl)propanoate
CID 171866438
3-amino-3-(2-hydroxy-3-methoxyphenyl)propanamide
CID 170875664
2-(2-amino-1-hydroxyethyl)-6-methoxyphenol
CID 16768128
2-[(1R)-1-aminobutyl]-6-methoxyphenol
CID 171212277
ethyl 2-[(2,3-dimethoxyphenyl)-hydroxymethyl]butanoate
CID 62394370

Frequently Asked Questions

What is the IUPAC name of ethyl 2,3-dihydroxy-3-(2-hydroxy-3-methoxyphenyl)propanoate?
The IUPAC name of ethyl 2,3-dihydroxy-3-(2-hydroxy-3-methoxyphenyl)propanoate (CID 171865973) is ethyl 2,3-dihydroxy-3-(2-hydroxy-3-methoxyphenyl)propanoate.
What is the SMILES notation for ethyl 2,3-dihydroxy-3-(2-hydroxy-3-methoxyphenyl)propanoate?
The canonical SMILES for ethyl 2,3-dihydroxy-3-(2-hydroxy-3-methoxyphenyl)propanoate is CCOC(=O)C(O)C(O)c1cccc(OC)c1O.
What is the InChIKey of ethyl 2,3-dihydroxy-3-(2-hydroxy-3-methoxyphenyl)propanoate?
The InChIKey is RZQTVDOFEZMFAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O6/c1-3-18-12(16)11(15)10(14)7-5-4-6-8(17-2)9(7)13/h4-6,10-11,13-15H,3H2,1-2H3.
What are the key properties of ethyl 2,3-dihydroxy-3-(2-hydroxy-3-methoxyphenyl)propanoate?
ethyl 2,3-dihydroxy-3-(2-hydroxy-3-methoxyphenyl)propanoate has a molecular weight of 256.25 g/mol, XLogP of 0.36, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,3-dihydroxy-3-(2-hydroxy-3-methoxyphenyl)propanoate is sourced from PubChem (CID 171865973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).