methyl 2,3-dihydroxy-3-[5-(hydroxymethyl)-2-methylphenyl]propanoate

C12H16O5 — CID 171864006

IUPACmethyl 2,3-dihydroxy-3-[5-(hydroxymethyl)-2-methylphenyl]propanoate
SMILESCOC(=O)C(O)C(O)c1cc(CO)ccc1C
InChIInChI=1S/C12H16O5/c1-7-3-4-8(6-13)5-9(7)10(14)11(15)12(16)17-2/h3-5,10-11,13-15H,6H2,1-2H3
InChIKeyFKMGWBNZBCMVEN-UHFFFAOYSA-N
MW240.25 g/mol
LogP0.05
Rot. Bonds4

About methyl 2,3-dihydroxy-3-[5-(hydroxymethyl)-2-methylphenyl]propanoate

methyl 2,3-dihydroxy-3-[5-(hydroxymethyl)-2-methylphenyl]propanoate (PubChem CID 171864006) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is methyl 2,3-dihydroxy-3-[5-(hydroxymethyl)-2-methylphenyl]propanoate.

Molecular Properties

Compound Namemethyl 2,3-dihydroxy-3-[5-(hydroxymethyl)-2-methylphenyl]propanoate
PubChem CID171864006
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Namemethyl 2,3-dihydroxy-3-[5-(hydroxymethyl)-2-methylphenyl]propanoate
SMILESCOC(=O)C(O)C(O)c1cc(CO)ccc1C
InChIInChI=1S/C12H16O5/c1-7-3-4-8(6-13)5-9(7)10(14)11(15)12(16)17-2/h3-5,10-11,13-15H,6H2,1-2H3
InChIKeyFKMGWBNZBCMVEN-UHFFFAOYSA-N
XLogP0.05
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 ≤ 50.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-(5-amino-2-methylphenyl)-2,3-dihydroxypropanoate
CID 171863792
methyl (2S,3R)-2,3-dihydroxy-3-(2-methylphenyl)propanoate
CID 90018572
methyl 3-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-4-methylbenzoate
CID 171866667
methyl 3,4-dihydroxy-4-[4-(hydroxymethyl)-2-methylphenyl]butanoate
CID 171895537
methyl 3-[4-fluoro-2-(hydroxymethyl)phenyl]-2,3-dihydroxypropanoate
CID 171863951
methyl 3-(4-amino-5-fluoro-2-methylphenyl)-2,3-dihydroxypropanoate
CID 171864078
[3-[(1S)-1-aminopropyl]-4-methylphenyl]methanol
CID 130674225
methyl 2-[(2,5-dimethylphenyl)-hydroxymethyl]butanoate
CID 62395439
methyl 4-(hydroxymethyl)-2-propan-2-ylbenzoate
CID 171784166
methyl 3-(2-chloro-5-methylphenyl)-2,3-dihydroxypropanoate
CID 171863608
methyl 3-(3-chloro-4-methylphenyl)-2,3-dihydroxypropanoate
CID 171863615
methyl 4-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-3-methylbenzoate
CID 171866670

Frequently Asked Questions

What is the IUPAC name of methyl 2,3-dihydroxy-3-[5-(hydroxymethyl)-2-methylphenyl]propanoate?
The IUPAC name of methyl 2,3-dihydroxy-3-[5-(hydroxymethyl)-2-methylphenyl]propanoate (CID 171864006) is methyl 2,3-dihydroxy-3-[5-(hydroxymethyl)-2-methylphenyl]propanoate.
What is the SMILES notation for methyl 2,3-dihydroxy-3-[5-(hydroxymethyl)-2-methylphenyl]propanoate?
The canonical SMILES for methyl 2,3-dihydroxy-3-[5-(hydroxymethyl)-2-methylphenyl]propanoate is COC(=O)C(O)C(O)c1cc(CO)ccc1C.
What is the InChIKey of methyl 2,3-dihydroxy-3-[5-(hydroxymethyl)-2-methylphenyl]propanoate?
The InChIKey is FKMGWBNZBCMVEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O5/c1-7-3-4-8(6-13)5-9(7)10(14)11(15)12(16)17-2/h3-5,10-11,13-15H,6H2,1-2H3.
What are the key properties of methyl 2,3-dihydroxy-3-[5-(hydroxymethyl)-2-methylphenyl]propanoate?
methyl 2,3-dihydroxy-3-[5-(hydroxymethyl)-2-methylphenyl]propanoate has a molecular weight of 240.25 g/mol, XLogP of 0.05, 4 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-[5-(hydroxymethyl)-2-methylphenyl]propanoate is sourced from PubChem (CID 171864006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).