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

C14H22O10 — CID 87557308

IUPAC[(2S,3R,4R,5R)-2,3,4-triacetyloxy-5,6-dihydroxyhexyl] acetate
SMILESCC(=O)OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](O)CO
InChIInChI=1S/C14H22O10/c1-7(16)21-6-12(22-8(2)17)14(24-10(4)19)13(11(20)5-15)23-9(3)18/h11-15,20H,5-6H2,1-4H3/t11-,12+,13-,14-/m1/s1
InChIKeyICCAXRYQUHEHDT-XJFOESAGSA-N
MW350.32 g/mol
LogP-1.30
Rot. Bonds9

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

[(2S,3R,4R,5R)-2,3,4-triacetyloxy-5,6-dihydroxyhexyl] acetate (PubChem CID 87557308) has the molecular formula C14H22O10 and a molecular weight of 350.32 g/mol. Its IUPAC name is [(2S,3R,4R,5R)-2,3,4-triacetyloxy-5,6-dihydroxyhexyl] acetate.

Molecular Properties

Compound Name[(2S,3R,4R,5R)-2,3,4-triacetyloxy-5,6-dihydroxyhexyl] acetate
PubChem CID87557308
Molecular FormulaC14H22O10
Molecular Weight350.32 g/mol
Exact Mass350.12
IUPAC Name[(2S,3R,4R,5R)-2,3,4-triacetyloxy-5,6-dihydroxyhexyl] acetate
SMILESCC(=O)OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](O)CO
InChIInChI=1S/C14H22O10/c1-7(16)21-6-12(22-8(2)17)14(24-10(4)19)13(11(20)5-15)23-9(3)18/h11-15,20H,5-6H2,1-4H3/t11-,12+,13-,14-/m1/s1
InChIKeyICCAXRYQUHEHDT-XJFOESAGSA-N
XLogP-1.30
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.32
LogP ≤ 5-1.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(3,4,5,6-tetraacetyloxy-2-hydroxyhexyl) acetate
CID 123857051
[(2S,3S,4R,5S,6R,7S)-2,3,4,5,6,7,8-heptaacetyloxyoctyl] acetate
CID 10907981
[(2S,3R,4R)-2,3,4-triacetyloxy-5-hydroxypentyl] acetate
CID 10990808
[(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
[(2S,3R,4R,5R)-3-acetyloxy-2,4,5,6-tetrahydroxyhexyl] acetate
CID 102116227
[(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)-4,5-dihydroxy-2,3-dimethoxypentyl] acetate
CID 18642153
[(2R,3S,4R)-3,4,5-triacetyloxy-2-methylpentyl] acetate
CID 11723388
[(2R,3R,4R,5S)-2,3,5,6-tetraacetyloxy-4-fluorohexyl] acetate
CID 22216924
[(2S,3S,4S,5R)-2,3,4,5-tetraacetyloxy-6-(methylamino)hexyl] acetate
CID 89305174

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5R)-2,3,4-triacetyloxy-5,6-dihydroxyhexyl] acetate?
The IUPAC name of [(2S,3R,4R,5R)-2,3,4-triacetyloxy-5,6-dihydroxyhexyl] acetate (CID 87557308) is [(2S,3R,4R,5R)-2,3,4-triacetyloxy-5,6-dihydroxyhexyl] acetate.
What is the SMILES notation for [(2S,3R,4R,5R)-2,3,4-triacetyloxy-5,6-dihydroxyhexyl] acetate?
The canonical SMILES for [(2S,3R,4R,5R)-2,3,4-triacetyloxy-5,6-dihydroxyhexyl] acetate is CC(=O)OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](O)CO.
What is the InChIKey of [(2S,3R,4R,5R)-2,3,4-triacetyloxy-5,6-dihydroxyhexyl] acetate?
The InChIKey is ICCAXRYQUHEHDT-XJFOESAGSA-N. The full InChI is InChI=1S/C14H22O10/c1-7(16)21-6-12(22-8(2)17)14(24-10(4)19)13(11(20)5-15)23-9(3)18/h11-15,20H,5-6H2,1-4H3/t11-,12+,13-,14-/m1/s1.
What are the key properties of [(2S,3R,4R,5R)-2,3,4-triacetyloxy-5,6-dihydroxyhexyl] acetate?
[(2S,3R,4R,5R)-2,3,4-triacetyloxy-5,6-dihydroxyhexyl] acetate has a molecular weight of 350.32 g/mol, XLogP of -1.30, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5R)-2,3,4-triacetyloxy-5,6-dihydroxyhexyl] acetate is sourced from PubChem (CID 87557308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).