ethyl (2R,3S)-3-[3-[(1S,2R)-3-ethoxy-1,2-dihydroxy-3-oxopropyl]phenyl]-2,3-dihydroxypropanoate

C16H22O8 — CID 24762028

IUPACethyl (2R,3S)-3-[3-[(1S,2R)-3-ethoxy-1,2-dihydroxy-3-oxopropyl]phenyl]-2,3-dihydroxypropanoate
SMILESCCOC(=O)[C@H](O)[C@@H](O)c1cccc([C@H](O)[C@@H](O)C(=O)OCC)c1
InChIInChI=1S/C16H22O8/c1-3-23-15(21)13(19)11(17)9-6-5-7-10(8-9)12(18)14(20)16(22)24-4-2/h5-8,11-14,17-20H,3-4H2,1-2H3/t11-,12-,13+,14+/m0/s1
InChIKeyBQWWQCHKFHVJKL-IGQOVBAYSA-N
MW342.34 g/mol
LogP-0.40
Rot. Bonds8

About ethyl (2R,3S)-3-[3-[(1S,2R)-3-ethoxy-1,2-dihydroxy-3-oxopropyl]phenyl]-2,3-dihydroxypropanoate

ethyl (2R,3S)-3-[3-[(1S,2R)-3-ethoxy-1,2-dihydroxy-3-oxopropyl]phenyl]-2,3-dihydroxypropanoate (PubChem CID 24762028) has the molecular formula C16H22O8 and a molecular weight of 342.34 g/mol. Its IUPAC name is ethyl (2R,3S)-3-[3-[(1S,2R)-3-ethoxy-1,2-dihydroxy-3-oxopropyl]phenyl]-2,3-dihydroxypropanoate.

Molecular Properties

Compound Nameethyl (2R,3S)-3-[3-[(1S,2R)-3-ethoxy-1,2-dihydroxy-3-oxopropyl]phenyl]-2,3-dihydroxypropanoate
PubChem CID24762028
Molecular FormulaC16H22O8
Molecular Weight342.34 g/mol
Exact Mass342.13
IUPAC Nameethyl (2R,3S)-3-[3-[(1S,2R)-3-ethoxy-1,2-dihydroxy-3-oxopropyl]phenyl]-2,3-dihydroxypropanoate
SMILESCCOC(=O)[C@H](O)[C@@H](O)c1cccc([C@H](O)[C@@H](O)C(=O)OCC)c1
InChIInChI=1S/C16H22O8/c1-3-23-15(21)13(19)11(17)9-6-5-7-10(8-9)12(18)14(20)16(22)24-4-2/h5-8,11-14,17-20H,3-4H2,1-2H3/t11-,12-,13+,14+/m0/s1
InChIKeyBQWWQCHKFHVJKL-IGQOVBAYSA-N
XLogP-0.40
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.34
LogP ≤ 5-0.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3S)-3-[3-[(1S,2R)-3-ethoxy-1,2-dihydroxy-3-oxopropyl]phenyl]-2,3-dihydroxypropanoate?
The IUPAC name of ethyl (2R,3S)-3-[3-[(1S,2R)-3-ethoxy-1,2-dihydroxy-3-oxopropyl]phenyl]-2,3-dihydroxypropanoate (CID 24762028) is ethyl (2R,3S)-3-[3-[(1S,2R)-3-ethoxy-1,2-dihydroxy-3-oxopropyl]phenyl]-2,3-dihydroxypropanoate.
What is the SMILES notation for ethyl (2R,3S)-3-[3-[(1S,2R)-3-ethoxy-1,2-dihydroxy-3-oxopropyl]phenyl]-2,3-dihydroxypropanoate?
The canonical SMILES for ethyl (2R,3S)-3-[3-[(1S,2R)-3-ethoxy-1,2-dihydroxy-3-oxopropyl]phenyl]-2,3-dihydroxypropanoate is CCOC(=O)[C@H](O)[C@@H](O)c1cccc([C@H](O)[C@@H](O)C(=O)OCC)c1.
What is the InChIKey of ethyl (2R,3S)-3-[3-[(1S,2R)-3-ethoxy-1,2-dihydroxy-3-oxopropyl]phenyl]-2,3-dihydroxypropanoate?
The InChIKey is BQWWQCHKFHVJKL-IGQOVBAYSA-N. The full InChI is InChI=1S/C16H22O8/c1-3-23-15(21)13(19)11(17)9-6-5-7-10(8-9)12(18)14(20)16(22)24-4-2/h5-8,11-14,17-20H,3-4H2,1-2H3/t11-,12-,13+,14+/m0/s1.
What are the key properties of ethyl (2R,3S)-3-[3-[(1S,2R)-3-ethoxy-1,2-dihydroxy-3-oxopropyl]phenyl]-2,3-dihydroxypropanoate?
ethyl (2R,3S)-3-[3-[(1S,2R)-3-ethoxy-1,2-dihydroxy-3-oxopropyl]phenyl]-2,3-dihydroxypropanoate has a molecular weight of 342.34 g/mol, XLogP of -0.40, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3S)-3-[3-[(1S,2R)-3-ethoxy-1,2-dihydroxy-3-oxopropyl]phenyl]-2,3-dihydroxypropanoate is sourced from PubChem (CID 24762028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).