[2,3,4,5-tetrahydroxy-6-(2,3,4,5,6-pentahydroxyhexoxymethoxy)hexyl] acetate

C15H30O13 — CID 123514197

IUPAC[2,3,4,5-tetrahydroxy-6-(2,3,4,5,6-pentahydroxyhexoxymethoxy)hexyl] acetate
SMILESCC(=O)OCC(O)C(O)C(O)C(O)COCOCC(O)C(O)C(O)C(O)CO
InChIInChI=1S/C15H30O13/c1-7(17)28-5-11(21)15(25)14(24)10(20)4-27-6-26-3-9(19)13(23)12(22)8(18)2-16/h8-16,18-25H,2-6H2,1H3
InChIKeyZAHYGWZWHBHPPH-UHFFFAOYSA-N
MW418.39 g/mol
LogP-5.58
Rot. Bonds15

About [2,3,4,5-tetrahydroxy-6-(2,3,4,5,6-pentahydroxyhexoxymethoxy)hexyl] acetate

[2,3,4,5-tetrahydroxy-6-(2,3,4,5,6-pentahydroxyhexoxymethoxy)hexyl] acetate (PubChem CID 123514197) has the molecular formula C15H30O13 and a molecular weight of 418.39 g/mol. Its IUPAC name is [2,3,4,5-tetrahydroxy-6-(2,3,4,5,6-pentahydroxyhexoxymethoxy)hexyl] acetate.

Molecular Properties

Compound Name[2,3,4,5-tetrahydroxy-6-(2,3,4,5,6-pentahydroxyhexoxymethoxy)hexyl] acetate
PubChem CID123514197
Molecular FormulaC15H30O13
Molecular Weight418.39 g/mol
Exact Mass418.17
IUPAC Name[2,3,4,5-tetrahydroxy-6-(2,3,4,5,6-pentahydroxyhexoxymethoxy)hexyl] acetate
SMILESCC(=O)OCC(O)C(O)C(O)C(O)COCOCC(O)C(O)C(O)C(O)CO
InChIInChI=1S/C15H30O13/c1-7(17)28-5-11(21)15(25)14(24)10(20)4-27-6-26-3-9(19)13(23)12(22)8(18)2-16/h8-16,18-25H,2-6H2,1H3
InChIKeyZAHYGWZWHBHPPH-UHFFFAOYSA-N
XLogP-5.58
TPSA226.83 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500418.39
LogP ≤ 5-5.58
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl] acetate
CID 54465409
[(2R,3S,4S,5S)-6-acetyloxy-2,3,4,5-tetrahydroxyhexyl] acetate
CID 102116245
[(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
2-hydroxy-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]propanoic acid
CID 57194035
[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 90401514
[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] 2-hydroxypropanoate
CID 54017889
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

Frequently Asked Questions

What is the IUPAC name of [2,3,4,5-tetrahydroxy-6-(2,3,4,5,6-pentahydroxyhexoxymethoxy)hexyl] acetate?
The IUPAC name of [2,3,4,5-tetrahydroxy-6-(2,3,4,5,6-pentahydroxyhexoxymethoxy)hexyl] acetate (CID 123514197) is [2,3,4,5-tetrahydroxy-6-(2,3,4,5,6-pentahydroxyhexoxymethoxy)hexyl] acetate.
What is the SMILES notation for [2,3,4,5-tetrahydroxy-6-(2,3,4,5,6-pentahydroxyhexoxymethoxy)hexyl] acetate?
The canonical SMILES for [2,3,4,5-tetrahydroxy-6-(2,3,4,5,6-pentahydroxyhexoxymethoxy)hexyl] acetate is CC(=O)OCC(O)C(O)C(O)C(O)COCOCC(O)C(O)C(O)C(O)CO.
What is the InChIKey of [2,3,4,5-tetrahydroxy-6-(2,3,4,5,6-pentahydroxyhexoxymethoxy)hexyl] acetate?
The InChIKey is ZAHYGWZWHBHPPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30O13/c1-7(17)28-5-11(21)15(25)14(24)10(20)4-27-6-26-3-9(19)13(23)12(22)8(18)2-16/h8-16,18-25H,2-6H2,1H3.
What are the key properties of [2,3,4,5-tetrahydroxy-6-(2,3,4,5,6-pentahydroxyhexoxymethoxy)hexyl] acetate?
[2,3,4,5-tetrahydroxy-6-(2,3,4,5,6-pentahydroxyhexoxymethoxy)hexyl] acetate has a molecular weight of 418.39 g/mol, XLogP of -5.58, 15 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3,4,5-tetrahydroxy-6-(2,3,4,5,6-pentahydroxyhexoxymethoxy)hexyl] acetate is sourced from PubChem (CID 123514197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).