methyl (2S,3R)-2,3-dihydroxy-3-(4-methoxyphenyl)propanoate

C11H14O5 — CID 11042413

IUPACmethyl (2S,3R)-2,3-dihydroxy-3-(4-methoxyphenyl)propanoate
SMILESCOC(=O)[C@@H](O)[C@H](O)c1ccc(OC)cc1
InChIInChI=1S/C11H14O5/c1-15-8-5-3-7(4-6-8)9(12)10(13)11(14)16-2/h3-6,9-10,12-13H,1-2H3/t9-,10+/m1/s1
InChIKeyKPLLZYQROJDPIU-ZJUUUORDSA-N
MW226.23 g/mol
LogP0.26
Rot. Bonds4

About methyl (2S,3R)-2,3-dihydroxy-3-(4-methoxyphenyl)propanoate

methyl (2S,3R)-2,3-dihydroxy-3-(4-methoxyphenyl)propanoate (PubChem CID 11042413) has the molecular formula C11H14O5 and a molecular weight of 226.23 g/mol. Its IUPAC name is methyl (2S,3R)-2,3-dihydroxy-3-(4-methoxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-2,3-dihydroxy-3-(4-methoxyphenyl)propanoate
PubChem CID11042413
Molecular FormulaC11H14O5
Molecular Weight226.23 g/mol
Exact Mass226.08
IUPAC Namemethyl (2S,3R)-2,3-dihydroxy-3-(4-methoxyphenyl)propanoate
SMILESCOC(=O)[C@@H](O)[C@H](O)c1ccc(OC)cc1
InChIInChI=1S/C11H14O5/c1-15-8-5-3-7(4-6-8)9(12)10(13)11(14)16-2/h3-6,9-10,12-13H,1-2H3/t9-,10+/m1/s1
InChIKeyKPLLZYQROJDPIU-ZJUUUORDSA-N
XLogP0.26
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-fluoro-3-hydroxy-3-(4-methoxyphenyl)propanoate
CID 105485252
methyl 3-(4-fluorophenyl)-2,3-dihydroxypropanoate
CID 15056442
methyl 3-(3,5-dimethoxyphenyl)-2,3-dihydroxypropanoate
CID 171864351
methyl 2-[hydroxy-(4-methoxyphenyl)methyl]-3-methylbutanoate
CID 55071608
methyl 3-hydroxy-2-(methoxycarbonylamino)-3-(4-methoxyphenyl)propanoate
CID 84581659
methyl 3-hydroxy-3-(4-methoxyphenyl)-2-(methylsulfanylmethyl)propanoate
CID 10754521
(3R)-2-chloro-3-hydroxy-3-(4-methoxyphenyl)propanoic acid
CID 140981337
(2S,3R)-2-amino-3-hydroxy-3-(4-methoxyphenyl)propanoic acid
CID 10965805
methyl 2-bromo-2-(4-methoxyphenyl)acetate
CID 10753737
CID 88961149
CID 88961149
dimethyl 2,5-bis(4-methoxyphenyl)-3,4-dioxohexanedioate
CID 11165893
methyl 2,3-dihydroxy-3-(6-methoxy-3-pyridinyl)propanoate
CID 171863841

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-2,3-dihydroxy-3-(4-methoxyphenyl)propanoate?
The IUPAC name of methyl (2S,3R)-2,3-dihydroxy-3-(4-methoxyphenyl)propanoate (CID 11042413) is methyl (2S,3R)-2,3-dihydroxy-3-(4-methoxyphenyl)propanoate.
What is the SMILES notation for methyl (2S,3R)-2,3-dihydroxy-3-(4-methoxyphenyl)propanoate?
The canonical SMILES for methyl (2S,3R)-2,3-dihydroxy-3-(4-methoxyphenyl)propanoate is COC(=O)[C@@H](O)[C@H](O)c1ccc(OC)cc1.
What is the InChIKey of methyl (2S,3R)-2,3-dihydroxy-3-(4-methoxyphenyl)propanoate?
The InChIKey is KPLLZYQROJDPIU-ZJUUUORDSA-N. The full InChI is InChI=1S/C11H14O5/c1-15-8-5-3-7(4-6-8)9(12)10(13)11(14)16-2/h3-6,9-10,12-13H,1-2H3/t9-,10+/m1/s1.
What are the key properties of methyl (2S,3R)-2,3-dihydroxy-3-(4-methoxyphenyl)propanoate?
methyl (2S,3R)-2,3-dihydroxy-3-(4-methoxyphenyl)propanoate has a molecular weight of 226.23 g/mol, XLogP of 0.26, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-2,3-dihydroxy-3-(4-methoxyphenyl)propanoate is sourced from PubChem (CID 11042413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).