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

C8H14O6 — CID 54029245

IUPAC[(2R,3S,4R)-2,3,4-trihydroxy-6-oxohexyl] acetate
SMILESCC(=O)OC[C@@H](O)[C@@H](O)[C@H](O)CC=O
InChIInChI=1S/C8H14O6/c1-5(10)14-4-7(12)8(13)6(11)2-3-9/h3,6-8,11-13H,2,4H2,1H3/t6-,7-,8+/m1/s1
InChIKeyLEKCQWLXBQDRHY-PRJMDXOYSA-N
MW206.19 g/mol
LogP-1.78
Rot. Bonds6

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

[(2R,3S,4R)-2,3,4-trihydroxy-6-oxohexyl] acetate (PubChem CID 54029245) has the molecular formula C8H14O6 and a molecular weight of 206.19 g/mol. Its IUPAC name is [(2R,3S,4R)-2,3,4-trihydroxy-6-oxohexyl] acetate.

Molecular Properties

Compound Name[(2R,3S,4R)-2,3,4-trihydroxy-6-oxohexyl] acetate
PubChem CID54029245
Molecular FormulaC8H14O6
Molecular Weight206.19 g/mol
Exact Mass206.08
IUPAC Name[(2R,3S,4R)-2,3,4-trihydroxy-6-oxohexyl] acetate
SMILESCC(=O)OC[C@@H](O)[C@@H](O)[C@H](O)CC=O
InChIInChI=1S/C8H14O6/c1-5(10)14-4-7(12)8(13)6(11)2-3-9/h3,6-8,11-13H,2,4H2,1H3/t6-,7-,8+/m1/s1
InChIKeyLEKCQWLXBQDRHY-PRJMDXOYSA-N
XLogP-1.78
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.19
LogP ≤ 5-1.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4S,5S)-6-acetyloxy-2,3,4,5-tetrahydroxyhexyl] acetate
CID 102116245
[(2R,3S,4R)-3-acetyloxy-2,4-dihydroxy-6-oxohexyl] acetate
CID 86654838
acetamide;3,4,5,6-tetrahydroxyhexanal
CID 174642001
[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl] acetate
CID 54465409
[(2R,3S,4R)-2,3,4-trihydroxy-6-oxohexyl] phosphate
CID 46878412
(3R,4S,5S)-3,4,5,6-tetrahydroxyhexanal
CID 10352022
[2,3,4,5-tetrahydroxy-6-(2,3,4,5,6-pentahydroxyhexoxymethoxy)hexyl] acetate
CID 123514197
(2,3,4-triacetyloxy-6-oxohexyl) acetate
CID 559393
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid;[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] acetate
CID 88706465
[(2S,3R,4R,5R)-3-acetyloxy-2,4,5,6-tetrahydroxyhexyl] acetate
CID 102116227
[(2R,3R)-3-hydroxy-2-iodopentyl] acetate
CID 134992764
2-methylpropanoic acid;[(2R,3R,4S)-2,3,4,6-tetrahydroxy-5-oxohexyl] acetate
CID 118326456

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R)-2,3,4-trihydroxy-6-oxohexyl] acetate?
The IUPAC name of [(2R,3S,4R)-2,3,4-trihydroxy-6-oxohexyl] acetate (CID 54029245) is [(2R,3S,4R)-2,3,4-trihydroxy-6-oxohexyl] acetate.
What is the SMILES notation for [(2R,3S,4R)-2,3,4-trihydroxy-6-oxohexyl] acetate?
The canonical SMILES for [(2R,3S,4R)-2,3,4-trihydroxy-6-oxohexyl] acetate is CC(=O)OC[C@@H](O)[C@@H](O)[C@H](O)CC=O.
What is the InChIKey of [(2R,3S,4R)-2,3,4-trihydroxy-6-oxohexyl] acetate?
The InChIKey is LEKCQWLXBQDRHY-PRJMDXOYSA-N. The full InChI is InChI=1S/C8H14O6/c1-5(10)14-4-7(12)8(13)6(11)2-3-9/h3,6-8,11-13H,2,4H2,1H3/t6-,7-,8+/m1/s1.
What are the key properties of [(2R,3S,4R)-2,3,4-trihydroxy-6-oxohexyl] acetate?
[(2R,3S,4R)-2,3,4-trihydroxy-6-oxohexyl] acetate has a molecular weight of 206.19 g/mol, XLogP of -1.78, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R)-2,3,4-trihydroxy-6-oxohexyl] acetate is sourced from PubChem (CID 54029245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).