[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] 2-phenylacetate

C13H18O6 — CID 67583386

IUPAC[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] 2-phenylacetate
SMILESO=C(Cc1ccccc1)OC[C@H](O)[C@@H](O)[C@H](O)CO
InChIInChI=1S/C13H18O6/c14-7-10(15)13(18)11(16)8-19-12(17)6-9-4-2-1-3-5-9/h1-5,10-11,13-16,18H,6-8H2/t10-,11+,13+/m1/s1
InChIKeySXBSVQSYIRRUEC-MDZLAQPJSA-N
MW270.28 g/mol
LogP-1.15
Rot. Bonds7

About [(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] 2-phenylacetate

[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] 2-phenylacetate (PubChem CID 67583386) has the molecular formula C13H18O6 and a molecular weight of 270.28 g/mol. Its IUPAC name is [(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] 2-phenylacetate.

Molecular Properties

Compound Name[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] 2-phenylacetate
PubChem CID67583386
Molecular FormulaC13H18O6
Molecular Weight270.28 g/mol
Exact Mass270.11
IUPAC Name[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] 2-phenylacetate
SMILESO=C(Cc1ccccc1)OC[C@H](O)[C@@H](O)[C@H](O)CO
InChIInChI=1S/C13H18O6/c14-7-10(15)13(18)11(16)8-19-12(17)6-9-4-2-1-3-5-9/h1-5,10-11,13-16,18H,6-8H2/t10-,11+,13+/m1/s1
InChIKeySXBSVQSYIRRUEC-MDZLAQPJSA-N
XLogP-1.15
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 5-1.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

2,2-dichloroethyl 2-phenylacetate
CID 102088308
(3R,4S,5R)-3,4,5,6-tetrahydroxy-N-(2-phenylacetyl)hexanamide
CID 91275986
[(2R,3S,4R)-2,3,4,5-tetrahydroxypentyl] 3-(4-hydroxyphenyl)propanoate
CID 102200464
[(2S,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl] 3-hydroxybutanoate
CID 166926018
(2R,3S,4R,5R)-2-benzyl-2,3,4,5,6-pentahydroxyhexanamide
CID 149252911
ethyl 2-phenylacetate
CID 7590
ethyl 2-phenylacetate;hydrate
CID 141257001
4-(2-phenylacetyl)oxybut-2-enyl 2-phenylacetate
CID 139775168
CID 174569187
CID 174569187
[(2S,3R,4S,5R)-6-benzoyloxy-2,3,4,5-tetrahydroxyhexyl] benzoate
CID 24838313
[(2R,3R,4R,5R)-6-benzoyloxy-2,3,4,5-tetrahydroxyhexyl] benzoate
CID 14018806
acetyloxymethyl 2-phenylacetate
CID 121486345

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] 2-phenylacetate?
The IUPAC name of [(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] 2-phenylacetate (CID 67583386) is [(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] 2-phenylacetate.
What is the SMILES notation for [(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] 2-phenylacetate?
The canonical SMILES for [(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] 2-phenylacetate is O=C(Cc1ccccc1)OC[C@H](O)[C@@H](O)[C@H](O)CO.
What is the InChIKey of [(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] 2-phenylacetate?
The InChIKey is SXBSVQSYIRRUEC-MDZLAQPJSA-N. The full InChI is InChI=1S/C13H18O6/c14-7-10(15)13(18)11(16)8-19-12(17)6-9-4-2-1-3-5-9/h1-5,10-11,13-16,18H,6-8H2/t10-,11+,13+/m1/s1.
What are the key properties of [(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] 2-phenylacetate?
[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] 2-phenylacetate has a molecular weight of 270.28 g/mol, XLogP of -1.15, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] 2-phenylacetate is sourced from PubChem (CID 67583386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).