methyl 2,3-dihydroxy-3-(4-hydroxy-2,6-dimethylphenyl)propanoate

C12H16O5 — CID 171864012

IUPACmethyl 2,3-dihydroxy-3-(4-hydroxy-2,6-dimethylphenyl)propanoate
SMILESCOC(=O)C(O)C(O)c1c(C)cc(O)cc1C
InChIInChI=1S/C12H16O5/c1-6-4-8(13)5-7(2)9(6)10(14)11(15)12(16)17-3/h4-5,10-11,13-15H,1-3H3
InChIKeyDUCOIINNHDOCJI-UHFFFAOYSA-N
MW240.25 g/mol
LogP0.58
Rot. Bonds3

About methyl 2,3-dihydroxy-3-(4-hydroxy-2,6-dimethylphenyl)propanoate

methyl 2,3-dihydroxy-3-(4-hydroxy-2,6-dimethylphenyl)propanoate (PubChem CID 171864012) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is methyl 2,3-dihydroxy-3-(4-hydroxy-2,6-dimethylphenyl)propanoate.

Molecular Properties

Compound Namemethyl 2,3-dihydroxy-3-(4-hydroxy-2,6-dimethylphenyl)propanoate
PubChem CID171864012
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Namemethyl 2,3-dihydroxy-3-(4-hydroxy-2,6-dimethylphenyl)propanoate
SMILESCOC(=O)C(O)C(O)c1c(C)cc(O)cc1C
InChIInChI=1S/C12H16O5/c1-6-4-8(13)5-7(2)9(6)10(14)11(15)12(16)17-3/h4-5,10-11,13-15H,1-3H3
InChIKeyDUCOIINNHDOCJI-UHFFFAOYSA-N
XLogP0.58
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 50.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(1S,2R)-2-amino-1-hydroxypropyl]-3,5-dimethylphenol
CID 131076622
methyl 3-(4-chloro-3,5-dimethylphenyl)-2,3-dihydroxypropanoate
CID 171863894
methyl 2,3-dihydroxy-3-(2,3,4,5,6-pentafluorophenyl)propanoate
CID 72796767
methyl (2S,3R)-2,3-dihydroxy-3-(2-methylphenyl)propanoate
CID 90018572
methyl (3R)-3-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoate
CID 171245774
methyl 2,3-dihydroxy-3-(3-hydroxyphenyl)propanoate
CID 171863514
3-amino-1-(4-hydroxy-2,6-dimethylphenyl)propane-1,2-diol
CID 170827987
methyl (3R)-3-amino-3-(4-hydroxy-2,6-dimethylphenyl)-2,2-dimethylpropanoate
CID 171239059
methyl 3-(5-amino-2-methylphenyl)-2,3-dihydroxypropanoate
CID 171863792
methyl 3-(2-chloro-4-hydroxyphenyl)-2,3-dihydroxypropanoate
CID 171863662
methyl 3-(3-chloro-4-methylphenyl)-2,3-dihydroxypropanoate
CID 171863615
methyl 2,3-dihydroxy-3-(2,3,6-trifluorophenyl)propanoate
CID 171863882

Frequently Asked Questions

What is the IUPAC name of methyl 2,3-dihydroxy-3-(4-hydroxy-2,6-dimethylphenyl)propanoate?
The IUPAC name of methyl 2,3-dihydroxy-3-(4-hydroxy-2,6-dimethylphenyl)propanoate (CID 171864012) is methyl 2,3-dihydroxy-3-(4-hydroxy-2,6-dimethylphenyl)propanoate.
What is the SMILES notation for methyl 2,3-dihydroxy-3-(4-hydroxy-2,6-dimethylphenyl)propanoate?
The canonical SMILES for methyl 2,3-dihydroxy-3-(4-hydroxy-2,6-dimethylphenyl)propanoate is COC(=O)C(O)C(O)c1c(C)cc(O)cc1C.
What is the InChIKey of methyl 2,3-dihydroxy-3-(4-hydroxy-2,6-dimethylphenyl)propanoate?
The InChIKey is DUCOIINNHDOCJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O5/c1-6-4-8(13)5-7(2)9(6)10(14)11(15)12(16)17-3/h4-5,10-11,13-15H,1-3H3.
What are the key properties of methyl 2,3-dihydroxy-3-(4-hydroxy-2,6-dimethylphenyl)propanoate?
methyl 2,3-dihydroxy-3-(4-hydroxy-2,6-dimethylphenyl)propanoate has a molecular weight of 240.25 g/mol, XLogP of 0.58, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3-dihydroxy-3-(4-hydroxy-2,6-dimethylphenyl)propanoate is sourced from PubChem (CID 171864012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).