[(2R,3S,4R)-3-acetyloxy-2,4-dihydroxy-6-oxohexyl] acetate

C10H16O7 — CID 86654838

IUPAC[(2R,3S,4R)-3-acetyloxy-2,4-dihydroxy-6-oxohexyl] acetate
SMILESCC(=O)OC[C@@H](O)[C@@H](OC(C)=O)[C@H](O)CC=O
InChIInChI=1S/C10H16O7/c1-6(12)16-5-9(15)10(17-7(2)13)8(14)3-4-11/h4,8-10,14-15H,3,5H2,1-2H3/t8-,9-,10+/m1/s1
InChIKeyYNQILQAFUSDXOV-BBBLOLIVSA-N
MW248.23 g/mol
LogP-1.21
Rot. Bonds7

About [(2R,3S,4R)-3-acetyloxy-2,4-dihydroxy-6-oxohexyl] acetate

[(2R,3S,4R)-3-acetyloxy-2,4-dihydroxy-6-oxohexyl] acetate (PubChem CID 86654838) has the molecular formula C10H16O7 and a molecular weight of 248.23 g/mol. Its IUPAC name is [(2R,3S,4R)-3-acetyloxy-2,4-dihydroxy-6-oxohexyl] acetate.

Molecular Properties

Compound Name[(2R,3S,4R)-3-acetyloxy-2,4-dihydroxy-6-oxohexyl] acetate
PubChem CID86654838
Molecular FormulaC10H16O7
Molecular Weight248.23 g/mol
Exact Mass248.09
IUPAC Name[(2R,3S,4R)-3-acetyloxy-2,4-dihydroxy-6-oxohexyl] acetate
SMILESCC(=O)OC[C@@H](O)[C@@H](OC(C)=O)[C@H](O)CC=O
InChIInChI=1S/C10H16O7/c1-6(12)16-5-9(15)10(17-7(2)13)8(14)3-4-11/h4,8-10,14-15H,3,5H2,1-2H3/t8-,9-,10+/m1/s1
InChIKeyYNQILQAFUSDXOV-BBBLOLIVSA-N
XLogP-1.21
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.23
LogP ≤ 5-1.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4R)-2,3,4-trihydroxy-6-oxohexyl] acetate
CID 54029245
(2,3,4-triacetyloxy-6-oxohexyl) acetate
CID 559393
(3,4,5,6-tetraacetyloxy-2-hydroxyhexyl) acetate
CID 123857051
[(2S,3R,4R,5R)-3-acetyloxy-2,4,5,6-tetrahydroxyhexyl] acetate
CID 102116227
methyl (2R,3R)-2,3,5-triacetyloxy-4-hydroxypentanoate
CID 59899532
propan-1-ol;[(2R,3R,4S,5R)-3,4,5-triacetyloxy-2-hydroxy-6-oxohexyl] acetate
CID 87759927
[(2R,3S,4S,5S)-6-acetyloxy-2,3,4,5-tetrahydroxyhexyl] acetate
CID 102116245
(1-acetyloxy-3-oxopropyl) acetate
CID 88624567
[(2S,3S,4R,5S,6R,7S)-2,3,4,5,6,7,8-heptaacetyloxyoctyl] acetate
CID 10907981
[(2R,3S,4R)-3,4-bis[(2-deuterioacetyl)oxy]-2-hydroxy-5-oxopentyl] 2-deuterioacetate
CID 141076464
[(2S,3R,4R,5R)-2,3,4-triacetyloxy-5,6-dihydroxyhexyl] acetate
CID 87557308
[(2S,3R,4S)-4-acetamido-2-hydroxy-6-oxohexan-3-yl] acetate
CID 131863910

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R)-3-acetyloxy-2,4-dihydroxy-6-oxohexyl] acetate?
The IUPAC name of [(2R,3S,4R)-3-acetyloxy-2,4-dihydroxy-6-oxohexyl] acetate (CID 86654838) is [(2R,3S,4R)-3-acetyloxy-2,4-dihydroxy-6-oxohexyl] acetate.
What is the SMILES notation for [(2R,3S,4R)-3-acetyloxy-2,4-dihydroxy-6-oxohexyl] acetate?
The canonical SMILES for [(2R,3S,4R)-3-acetyloxy-2,4-dihydroxy-6-oxohexyl] acetate is CC(=O)OC[C@@H](O)[C@@H](OC(C)=O)[C@H](O)CC=O.
What is the InChIKey of [(2R,3S,4R)-3-acetyloxy-2,4-dihydroxy-6-oxohexyl] acetate?
The InChIKey is YNQILQAFUSDXOV-BBBLOLIVSA-N. The full InChI is InChI=1S/C10H16O7/c1-6(12)16-5-9(15)10(17-7(2)13)8(14)3-4-11/h4,8-10,14-15H,3,5H2,1-2H3/t8-,9-,10+/m1/s1.
What are the key properties of [(2R,3S,4R)-3-acetyloxy-2,4-dihydroxy-6-oxohexyl] acetate?
[(2R,3S,4R)-3-acetyloxy-2,4-dihydroxy-6-oxohexyl] acetate has a molecular weight of 248.23 g/mol, XLogP of -1.21, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R)-3-acetyloxy-2,4-dihydroxy-6-oxohexyl] acetate is sourced from PubChem (CID 86654838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).