[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl] acetate

C8H16O7 — CID 54465409

IUPAC[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl] acetate
SMILESCC(=O)OC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO
InChIInChI=1S/C8H16O7/c1-4(10)15-3-6(12)8(14)7(13)5(11)2-9/h5-9,11-14H,2-3H2,1H3/t5-,6+,7+,8-/m1/s1
InChIKeyXEMCIUAYUWMMMF-VGRMVHKJSA-N
MW224.21 g/mol
LogP-3.01
Rot. Bonds6

About [(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl] acetate

[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl] acetate (PubChem CID 54465409) has the molecular formula C8H16O7 and a molecular weight of 224.21 g/mol. Its IUPAC name is [(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl] acetate.

Molecular Properties

Compound Name[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl] acetate
PubChem CID54465409
Molecular FormulaC8H16O7
Molecular Weight224.21 g/mol
Exact Mass224.09
IUPAC Name[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl] acetate
SMILESCC(=O)OC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO
InChIInChI=1S/C8H16O7/c1-4(10)15-3-6(12)8(14)7(13)5(11)2-9/h5-9,11-14H,2-3H2,1H3/t5-,6+,7+,8-/m1/s1
InChIKeyXEMCIUAYUWMMMF-VGRMVHKJSA-N
XLogP-3.01
TPSA127.45 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.21
LogP ≤ 5-3.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

[(2R,3S,4S,5S)-6-acetyloxy-2,3,4,5-tetrahydroxyhexyl] acetate
CID 102116245
[2,3,4,5-tetrahydroxy-6-(2,3,4,5,6-pentahydroxyhexoxymethoxy)hexyl] acetate
CID 123514197
[(2S,3R,4R,5R)-3-acetyloxy-2,4,5,6-tetrahydroxyhexyl] acetate
CID 102116227
(2-acetyloxy-3-hydroxypropyl) acetate;(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol
CID 87468403
(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
2,3,4,5,6-pentahydroxyhexyl 2-methylbut-2-enoate
CID 141180344
[(2S,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl] 3-hydroxybutanoate
CID 166926018
[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] 2-hydroxypropanoate
CID 54017889
[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 90401514
magnesium;hydride;[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] hydrogen carbonate
CID 173053155
acetic acid;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 155668282
hexane-1,2,3,4,5,6-hexol;methanol
CID 174767977

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl] acetate?
The IUPAC name of [(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl] acetate (CID 54465409) is [(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl] acetate.
What is the SMILES notation for [(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl] acetate?
The canonical SMILES for [(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl] acetate is CC(=O)OC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO.
What is the InChIKey of [(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl] acetate?
The InChIKey is XEMCIUAYUWMMMF-VGRMVHKJSA-N. The full InChI is InChI=1S/C8H16O7/c1-4(10)15-3-6(12)8(14)7(13)5(11)2-9/h5-9,11-14H,2-3H2,1H3/t5-,6+,7+,8-/m1/s1.
What are the key properties of [(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl] acetate?
[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl] acetate has a molecular weight of 224.21 g/mol, XLogP of -3.01, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl] acetate is sourced from PubChem (CID 54465409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).