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

C13H20O9 — CID 10990808

IUPAC[(2S,3R,4R)-2,3,4-triacetyloxy-5-hydroxypentyl] acetate
SMILESCC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](CO)OC(C)=O
InChIInChI=1S/C13H20O9/c1-7(15)19-6-12(21-9(3)17)13(22-10(4)18)11(5-14)20-8(2)16/h11-14H,5-6H2,1-4H3/t11-,12+,13-/m1/s1
InChIKeyYRZXJBVICZUYID-FRRDWIJNSA-N
MW320.29 g/mol
LogP-0.66
Rot. Bonds8

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

[(2S,3R,4R)-2,3,4-triacetyloxy-5-hydroxypentyl] acetate (PubChem CID 10990808) has the molecular formula C13H20O9 and a molecular weight of 320.29 g/mol. Its IUPAC name is [(2S,3R,4R)-2,3,4-triacetyloxy-5-hydroxypentyl] acetate.

Molecular Properties

Compound Name[(2S,3R,4R)-2,3,4-triacetyloxy-5-hydroxypentyl] acetate
PubChem CID10990808
Molecular FormulaC13H20O9
Molecular Weight320.29 g/mol
Exact Mass320.11
IUPAC Name[(2S,3R,4R)-2,3,4-triacetyloxy-5-hydroxypentyl] acetate
SMILESCC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](CO)OC(C)=O
InChIInChI=1S/C13H20O9/c1-7(15)19-6-12(21-9(3)17)13(22-10(4)18)11(5-14)20-8(2)16/h11-14H,5-6H2,1-4H3/t11-,12+,13-/m1/s1
InChIKeyYRZXJBVICZUYID-FRRDWIJNSA-N
XLogP-0.66
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.29
LogP ≤ 5-0.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4R,7R,8S,9R)-2,3,4,7,8,9,10-heptaacetyloxydecyl] acetate
CID 101457438
[(2S,3S,4R,5S,6R,7S)-2,3,4,5,6,7,8-heptaacetyloxyoctyl] acetate
CID 10907981
[(2S,3R,4R,5R)-2,3,4-triacetyloxy-5,6-dihydroxyhexyl] acetate
CID 87557308
[(2R,3R,4R)-2,3,4-triacetyloxy-5-amino-5-oxopentyl] acetate
CID 2729263
[(3S,4R)-3,4,5-triacetyloxy-2-(1-acetyloxyethoxy)pentyl] acetate
CID 89319583
[(2R,3S,4R)-3,4,5-triacetyloxy-2-methylpentyl] acetate
CID 11723388
[(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-6-methoxyhexyl] acetate
CID 91751656
[(2R,3R,4R,5S)-2,3,5,6-tetraacetyloxy-4-fluorohexyl] acetate
CID 22216924
(2,3,4-triacetyloxy-6-oxohexyl) acetate
CID 559393
(4,5-diacetyloxy-1-amino-6-hydroxyhexan-3-yl) acetate
CID 123368932
(3,4,5,6-tetraacetyloxy-2-hydroxyhexyl) acetate
CID 123857051
[(2R,3R,4S,5R)-2,3,4,5,6,6-hexaacetyloxyhexyl] acetate
CID 2728799

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R)-2,3,4-triacetyloxy-5-hydroxypentyl] acetate?
The IUPAC name of [(2S,3R,4R)-2,3,4-triacetyloxy-5-hydroxypentyl] acetate (CID 10990808) is [(2S,3R,4R)-2,3,4-triacetyloxy-5-hydroxypentyl] acetate.
What is the SMILES notation for [(2S,3R,4R)-2,3,4-triacetyloxy-5-hydroxypentyl] acetate?
The canonical SMILES for [(2S,3R,4R)-2,3,4-triacetyloxy-5-hydroxypentyl] acetate is CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](CO)OC(C)=O.
What is the InChIKey of [(2S,3R,4R)-2,3,4-triacetyloxy-5-hydroxypentyl] acetate?
The InChIKey is YRZXJBVICZUYID-FRRDWIJNSA-N. The full InChI is InChI=1S/C13H20O9/c1-7(15)19-6-12(21-9(3)17)13(22-10(4)18)11(5-14)20-8(2)16/h11-14H,5-6H2,1-4H3/t11-,12+,13-/m1/s1.
What are the key properties of [(2S,3R,4R)-2,3,4-triacetyloxy-5-hydroxypentyl] acetate?
[(2S,3R,4R)-2,3,4-triacetyloxy-5-hydroxypentyl] acetate has a molecular weight of 320.29 g/mol, XLogP of -0.66, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R)-2,3,4-triacetyloxy-5-hydroxypentyl] acetate is sourced from PubChem (CID 10990808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).