(3,4,5,6-tetraacetyloxy-2-hydroxyhexyl) acetate

C16H24O11 — CID 123857051

IUPAC(3,4,5,6-tetraacetyloxy-2-hydroxyhexyl) acetate
SMILESCC(=O)OCC(O)C(OC(C)=O)C(OC(C)=O)C(COC(C)=O)OC(C)=O
InChIInChI=1S/C16H24O11/c1-8(17)23-6-13(22)15(26-11(4)20)16(27-12(5)21)14(25-10(3)19)7-24-9(2)18/h13-16,22H,6-7H2,1-5H3
InChIKeyCONMBBGQYUBCPE-UHFFFAOYSA-N
MW392.36 g/mol
LogP-0.73
Rot. Bonds10

About (3,4,5,6-tetraacetyloxy-2-hydroxyhexyl) acetate

(3,4,5,6-tetraacetyloxy-2-hydroxyhexyl) acetate (PubChem CID 123857051) has the molecular formula C16H24O11 and a molecular weight of 392.36 g/mol. Its IUPAC name is (3,4,5,6-tetraacetyloxy-2-hydroxyhexyl) acetate.

Molecular Properties

Compound Name(3,4,5,6-tetraacetyloxy-2-hydroxyhexyl) acetate
PubChem CID123857051
Molecular FormulaC16H24O11
Molecular Weight392.36 g/mol
Exact Mass392.13
IUPAC Name(3,4,5,6-tetraacetyloxy-2-hydroxyhexyl) acetate
SMILESCC(=O)OCC(O)C(OC(C)=O)C(OC(C)=O)C(COC(C)=O)OC(C)=O
InChIInChI=1S/C16H24O11/c1-8(17)23-6-13(22)15(26-11(4)20)16(27-12(5)21)14(25-10(3)19)7-24-9(2)18/h13-16,22H,6-7H2,1-5H3
InChIKeyCONMBBGQYUBCPE-UHFFFAOYSA-N
XLogP-0.73
TPSA151.73 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.36
LogP ≤ 5-0.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

[(2S,3R,4R,5R)-2,3,4-triacetyloxy-5,6-dihydroxyhexyl] acetate
CID 87557308
[(2S,3S,4R,5S,6R,7S)-2,3,4,5,6,7,8-heptaacetyloxyoctyl] acetate
CID 10907981
[(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-6-methoxyhexyl] acetate
CID 91751656
[(2R,3R,4S,5R)-2,3,4,5,6,6-hexaacetyloxyhexyl] acetate
CID 2728799
[(2R,3S,4R,7R,8S,9R)-2,3,4,7,8,9,10-heptaacetyloxydecyl] acetate
CID 101457438
[(2R,3R,4R,5R)-2,3,4,5-tetraacetyloxy-6-ethoxyhexyl] acetate
CID 22212780
[(2R,3R,4R,5S)-2,3,5,6-tetraacetyloxy-4-fluorohexyl] acetate
CID 22216924
[(2R,3S,4R)-3,4,5-triacetyloxy-2-methylpentyl] acetate
CID 11723388
[(2S,3R,4R)-2,3,4-triacetyloxy-5-hydroxypentyl] acetate
CID 10990808
[(2S,3S,4S,5R)-2,3,4,5-tetraacetyloxy-6-(methylamino)hexyl] acetate
CID 89305174
[(2S,3R,4R,5R)-3-acetyloxy-2,4,5,6-tetrahydroxyhexyl] acetate
CID 102116227
[(2S,3R,4R,5R)-2-acetamido-3,4,5,6-tetraacetyloxyhexyl] acetate
CID 14535598

Frequently Asked Questions

What is the IUPAC name of (3,4,5,6-tetraacetyloxy-2-hydroxyhexyl) acetate?
The IUPAC name of (3,4,5,6-tetraacetyloxy-2-hydroxyhexyl) acetate (CID 123857051) is (3,4,5,6-tetraacetyloxy-2-hydroxyhexyl) acetate.
What is the SMILES notation for (3,4,5,6-tetraacetyloxy-2-hydroxyhexyl) acetate?
The canonical SMILES for (3,4,5,6-tetraacetyloxy-2-hydroxyhexyl) acetate is CC(=O)OCC(O)C(OC(C)=O)C(OC(C)=O)C(COC(C)=O)OC(C)=O.
What is the InChIKey of (3,4,5,6-tetraacetyloxy-2-hydroxyhexyl) acetate?
The InChIKey is CONMBBGQYUBCPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O11/c1-8(17)23-6-13(22)15(26-11(4)20)16(27-12(5)21)14(25-10(3)19)7-24-9(2)18/h13-16,22H,6-7H2,1-5H3.
What are the key properties of (3,4,5,6-tetraacetyloxy-2-hydroxyhexyl) acetate?
(3,4,5,6-tetraacetyloxy-2-hydroxyhexyl) acetate has a molecular weight of 392.36 g/mol, XLogP of -0.73, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,5,6-tetraacetyloxy-2-hydroxyhexyl) acetate is sourced from PubChem (CID 123857051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).