(2-acetyloxy-3-hydroxypropyl) acetate;(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol

C13H26O11 — CID 87468403

IUPAC(2-acetyloxy-3-hydroxypropyl) acetate;(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol
SMILESCC(=O)OCC(CO)OC(C)=O.OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO
InChIInChI=1S/C7H12O5.C6H14O6/c1-5(9)11-4-7(3-8)12-6(2)10;7-1-3(9)5(11)6(12)4(10)2-8/h7-8H,3-4H2,1-2H3;3-12H,1-2H2/t;3-,4+,5-,6-/m.1/s1
InChIKeyKPKORSASWGLBLS-VCDGYCQFSA-N
MW358.34 g/mol
LogP-4.11
Rot. Bonds9

About (2-acetyloxy-3-hydroxypropyl) acetate;(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol

(2-acetyloxy-3-hydroxypropyl) acetate;(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol (PubChem CID 87468403) has the molecular formula C13H26O11 and a molecular weight of 358.34 g/mol. Its IUPAC name is (2-acetyloxy-3-hydroxypropyl) acetate;(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol.

Molecular Properties

Compound Name(2-acetyloxy-3-hydroxypropyl) acetate;(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol
PubChem CID87468403
Molecular FormulaC13H26O11
Molecular Weight358.34 g/mol
Exact Mass358.15
IUPAC Name(2-acetyloxy-3-hydroxypropyl) acetate;(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol
SMILESCC(=O)OCC(CO)OC(C)=O.OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO
InChIInChI=1S/C7H12O5.C6H14O6/c1-5(9)11-4-7(3-8)12-6(2)10;7-1-3(9)5(11)6(12)4(10)2-8/h7-8H,3-4H2,1-2H3;3-12H,1-2H2/t;3-,4+,5-,6-/m.1/s1
InChIKeyKPKORSASWGLBLS-VCDGYCQFSA-N
XLogP-4.11
TPSA194.21 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500358.34
LogP ≤ 5-4.11
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

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Related Compounds

[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl] acetate
CID 54465409
[(2S,3R,4R,5R)-3-acetyloxy-2,4,5,6-tetrahydroxyhexyl] acetate
CID 102116227
(2-acetyloxy-3-hydroxypropyl) 2-hydroxyacetate
CID 58519918
[2,3,4,5-tetrahydroxy-6-(2,3,4,5,6-pentahydroxyhexoxymethoxy)hexyl] acetate
CID 123514197
[(2S,5S)-2,5,6-triacetyloxyhexyl] acetate
CID 91758706
azane;2,3-diacetyloxypropyl acetate;hydrochloride
CID 173356168
[(2R)-1-hydroxy-3-methoxypropan-2-yl] acetate
CID 130694563
[(2R,3S,4S,5S)-6-acetyloxy-2,3,4,5-tetrahydroxyhexyl] acetate
CID 102116245
[(2R)-1-acetyloxy-3-hydroxypropan-2-yl] 2,2-dimethylpropanoate
CID 102240504
(2R,3S,4R,5R)-2-acetyloxy-3,4,5,6-tetrahydroxyhexanoic acid
CID 25051954
ethyl (2R,3S,4R,5R)-2-acetyloxy-3,4,5,6-tetrahydroxyhexanoate
CID 118665846
[(2S,3R,4R,5R)-2,3,4-triacetyloxy-5,6-dihydroxyhexyl] acetate
CID 87557308

Frequently Asked Questions

What is the IUPAC name of (2-acetyloxy-3-hydroxypropyl) acetate;(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol?
The IUPAC name of (2-acetyloxy-3-hydroxypropyl) acetate;(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol (CID 87468403) is (2-acetyloxy-3-hydroxypropyl) acetate;(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol.
What is the SMILES notation for (2-acetyloxy-3-hydroxypropyl) acetate;(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol?
The canonical SMILES for (2-acetyloxy-3-hydroxypropyl) acetate;(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol is CC(=O)OCC(CO)OC(C)=O.OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO.
What is the InChIKey of (2-acetyloxy-3-hydroxypropyl) acetate;(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol?
The InChIKey is KPKORSASWGLBLS-VCDGYCQFSA-N. The full InChI is InChI=1S/C7H12O5.C6H14O6/c1-5(9)11-4-7(3-8)12-6(2)10;7-1-3(9)5(11)6(12)4(10)2-8/h7-8H,3-4H2,1-2H3;3-12H,1-2H2/t;3-,4+,5-,6-/m.1/s1.
What are the key properties of (2-acetyloxy-3-hydroxypropyl) acetate;(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol?
(2-acetyloxy-3-hydroxypropyl) acetate;(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol has a molecular weight of 358.34 g/mol, XLogP of -4.11, 9 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetyloxy-3-hydroxypropyl) acetate;(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol is sourced from PubChem (CID 87468403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).