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

C12H16O5 — CID 10681490

IUPACethyl (2R,3S)-2,3-dihydroxy-3-(4-methoxyphenyl)propanoate
SMILESCCOC(=O)[C@H](O)[C@@H](O)c1ccc(OC)cc1
InChIInChI=1S/C12H16O5/c1-3-17-12(15)11(14)10(13)8-4-6-9(16-2)7-5-8/h4-7,10-11,13-14H,3H2,1-2H3/t10-,11+/m0/s1
InChIKeyMOTPSAXLZCLYRS-WDEREUQCSA-N
MW240.25 g/mol
LogP0.65
Rot. Bonds5

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

ethyl (2R,3S)-2,3-dihydroxy-3-(4-methoxyphenyl)propanoate (PubChem CID 10681490) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is ethyl (2R,3S)-2,3-dihydroxy-3-(4-methoxyphenyl)propanoate.

Molecular Properties

Compound Nameethyl (2R,3S)-2,3-dihydroxy-3-(4-methoxyphenyl)propanoate
PubChem CID10681490
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Nameethyl (2R,3S)-2,3-dihydroxy-3-(4-methoxyphenyl)propanoate
SMILESCCOC(=O)[C@H](O)[C@@H](O)c1ccc(OC)cc1
InChIInChI=1S/C12H16O5/c1-3-17-12(15)11(14)10(13)8-4-6-9(16-2)7-5-8/h4-7,10-11,13-14H,3H2,1-2H3/t10-,11+/m0/s1
InChIKeyMOTPSAXLZCLYRS-WDEREUQCSA-N
XLogP0.65
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3S)-2,3-dihydroxy-3-(4-methoxyphenyl)propanoate?
The IUPAC name of ethyl (2R,3S)-2,3-dihydroxy-3-(4-methoxyphenyl)propanoate (CID 10681490) is ethyl (2R,3S)-2,3-dihydroxy-3-(4-methoxyphenyl)propanoate.
What is the SMILES notation for ethyl (2R,3S)-2,3-dihydroxy-3-(4-methoxyphenyl)propanoate?
The canonical SMILES for ethyl (2R,3S)-2,3-dihydroxy-3-(4-methoxyphenyl)propanoate is CCOC(=O)[C@H](O)[C@@H](O)c1ccc(OC)cc1.
What is the InChIKey of ethyl (2R,3S)-2,3-dihydroxy-3-(4-methoxyphenyl)propanoate?
The InChIKey is MOTPSAXLZCLYRS-WDEREUQCSA-N. The full InChI is InChI=1S/C12H16O5/c1-3-17-12(15)11(14)10(13)8-4-6-9(16-2)7-5-8/h4-7,10-11,13-14H,3H2,1-2H3/t10-,11+/m0/s1.
What are the key properties of ethyl (2R,3S)-2,3-dihydroxy-3-(4-methoxyphenyl)propanoate?
ethyl (2R,3S)-2,3-dihydroxy-3-(4-methoxyphenyl)propanoate has a molecular weight of 240.25 g/mol, XLogP of 0.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3S)-2,3-dihydroxy-3-(4-methoxyphenyl)propanoate is sourced from PubChem (CID 10681490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).