[(2S,3R,4R)-3-acetyloxy-4,5-dihydroxy-1-oxopentan-2-yl] 2-hydroxypropanoate

C10H16O8 — CID 173208423

IUPAC[(2S,3R,4R)-3-acetyloxy-4,5-dihydroxy-1-oxopentan-2-yl] 2-hydroxypropanoate
SMILESCC(=O)O[C@H]([C@H](O)CO)[C@@H](C=O)OC(=O)C(C)O
InChIInChI=1S/C10H16O8/c1-5(13)10(16)18-8(4-12)9(7(15)3-11)17-6(2)14/h4-5,7-9,11,13,15H,3H2,1-2H3/t5?,7-,8-,9-/m1/s1
InChIKeyLGJUNIWJTVOYIJ-BSUQUYKDSA-N
MW264.23 g/mol
LogP-2.24
Rot. Bonds7

About [(2S,3R,4R)-3-acetyloxy-4,5-dihydroxy-1-oxopentan-2-yl] 2-hydroxypropanoate

[(2S,3R,4R)-3-acetyloxy-4,5-dihydroxy-1-oxopentan-2-yl] 2-hydroxypropanoate (PubChem CID 173208423) has the molecular formula C10H16O8 and a molecular weight of 264.23 g/mol. Its IUPAC name is [(2S,3R,4R)-3-acetyloxy-4,5-dihydroxy-1-oxopentan-2-yl] 2-hydroxypropanoate.

Molecular Properties

Compound Name[(2S,3R,4R)-3-acetyloxy-4,5-dihydroxy-1-oxopentan-2-yl] 2-hydroxypropanoate
PubChem CID173208423
Molecular FormulaC10H16O8
Molecular Weight264.23 g/mol
Exact Mass264.08
IUPAC Name[(2S,3R,4R)-3-acetyloxy-4,5-dihydroxy-1-oxopentan-2-yl] 2-hydroxypropanoate
SMILESCC(=O)O[C@H]([C@H](O)CO)[C@@H](C=O)OC(=O)C(C)O
InChIInChI=1S/C10H16O8/c1-5(13)10(16)18-8(4-12)9(7(15)3-11)17-6(2)14/h4-5,7-9,11,13,15H,3H2,1-2H3/t5?,7-,8-,9-/m1/s1
InChIKeyLGJUNIWJTVOYIJ-BSUQUYKDSA-N
XLogP-2.24
TPSA130.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.23
LogP ≤ 5-2.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(3,4-dihydroxy-1-oxobutan-2-yl) acetate
CID 141209560
[(2R,3S,4R,5R)-3-acetyloxy-4,5,6-trihydroxy-1-oxohexan-2-yl] propanoate
CID 87698863
(3,4,5,6-tetrahydroxy-1-oxohexan-2-yl) acetate
CID 19078074
[(2R,3S,4R,5R)-3-acetyloxy-4,5,6-trihydroxy-1-oxohexan-2-yl] butanoate
CID 87698385
(3-bromo-4,5-dihydroxy-1-oxopentan-2-yl) acetate
CID 174455651
[(2R,3S,4R,5S)-5-acetamido-1,2,4-trihydroxy-6-oxohexan-3-yl] acetate
CID 118543059
[(2R,3S,4R,5S)-3,4-diacetyloxy-6-bromo-5-hydroxy-1-oxohexan-2-yl] acetate
CID 121011851
propan-1-ol;[(2R,3R,4S,5R)-3,4,5-triacetyloxy-2-hydroxy-6-oxohexyl] acetate
CID 87759927
[(2R)-1-hydroxypropan-2-yl] (2S)-2-hydroxypropanoate
CID 167060953
[(2S,3R)-3,4-dihydroxy-1-oxobutan-2-yl] 2-methylprop-2-enoate
CID 87645185
[(2S,3R,4R,5R)-2,3,4-triacetyloxy-5,6-dihydroxyhexyl] acetate
CID 87557308
[(2R,3S,4R)-3,4-bis[(2-deuterioacetyl)oxy]-2-hydroxy-5-oxopentyl] 2-deuterioacetate
CID 141076464

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R)-3-acetyloxy-4,5-dihydroxy-1-oxopentan-2-yl] 2-hydroxypropanoate?
The IUPAC name of [(2S,3R,4R)-3-acetyloxy-4,5-dihydroxy-1-oxopentan-2-yl] 2-hydroxypropanoate (CID 173208423) is [(2S,3R,4R)-3-acetyloxy-4,5-dihydroxy-1-oxopentan-2-yl] 2-hydroxypropanoate.
What is the SMILES notation for [(2S,3R,4R)-3-acetyloxy-4,5-dihydroxy-1-oxopentan-2-yl] 2-hydroxypropanoate?
The canonical SMILES for [(2S,3R,4R)-3-acetyloxy-4,5-dihydroxy-1-oxopentan-2-yl] 2-hydroxypropanoate is CC(=O)O[C@H]([C@H](O)CO)[C@@H](C=O)OC(=O)C(C)O.
What is the InChIKey of [(2S,3R,4R)-3-acetyloxy-4,5-dihydroxy-1-oxopentan-2-yl] 2-hydroxypropanoate?
The InChIKey is LGJUNIWJTVOYIJ-BSUQUYKDSA-N. The full InChI is InChI=1S/C10H16O8/c1-5(13)10(16)18-8(4-12)9(7(15)3-11)17-6(2)14/h4-5,7-9,11,13,15H,3H2,1-2H3/t5?,7-,8-,9-/m1/s1.
What are the key properties of [(2S,3R,4R)-3-acetyloxy-4,5-dihydroxy-1-oxopentan-2-yl] 2-hydroxypropanoate?
[(2S,3R,4R)-3-acetyloxy-4,5-dihydroxy-1-oxopentan-2-yl] 2-hydroxypropanoate has a molecular weight of 264.23 g/mol, XLogP of -2.24, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R)-3-acetyloxy-4,5-dihydroxy-1-oxopentan-2-yl] 2-hydroxypropanoate is sourced from PubChem (CID 173208423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).