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

C13H18O9 — CID 11141671

IUPAC[(2R,3S,4R)-2,3,4-triacetyloxy-5-oxopentyl] acetate
SMILESCC(=O)OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](C=O)OC(C)=O
InChIInChI=1S/C13H18O9/c1-7(15)19-6-12(21-9(3)17)13(22-10(4)18)11(5-14)20-8(2)16/h5,11-13H,6H2,1-4H3/t11-,12+,13+/m0/s1
InChIKeyZYPMNZKYVVSXOJ-YNEHKIRRSA-N
MW318.28 g/mol
LogP-0.46
Rot. Bonds8

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

[(2R,3S,4R)-2,3,4-triacetyloxy-5-oxopentyl] acetate (PubChem CID 11141671) has the molecular formula C13H18O9 and a molecular weight of 318.28 g/mol. Its IUPAC name is [(2R,3S,4R)-2,3,4-triacetyloxy-5-oxopentyl] acetate.

Molecular Properties

Compound Name[(2R,3S,4R)-2,3,4-triacetyloxy-5-oxopentyl] acetate
PubChem CID11141671
Molecular FormulaC13H18O9
Molecular Weight318.28 g/mol
Exact Mass318.10
IUPAC Name[(2R,3S,4R)-2,3,4-triacetyloxy-5-oxopentyl] acetate
SMILESCC(=O)OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](C=O)OC(C)=O
InChIInChI=1S/C13H18O9/c1-7(15)19-6-12(21-9(3)17)13(22-10(4)18)11(5-14)20-8(2)16/h5,11-13H,6H2,1-4H3/t11-,12+,13+/m0/s1
InChIKeyZYPMNZKYVVSXOJ-YNEHKIRRSA-N
XLogP-0.46
TPSA122.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.28
LogP ≤ 5-0.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2,3,4,5,6-Penta-O-acetyl-D-glucose
CID 92972
D-galactose, 2,3,4,5,6-pentaacetate
CID 81232
D-Arabinose, 2,3,4,5-tetraacetate
CID 298252
2,3-Diacetoxy-succinic acid diethyl ester
CID 21572645
D-Arabino-Hexose, 2-deoxy-, 3,4,5,6-tetraacetate
CID 18664205
2,3,4,5-tetra-O-acetyl-aldehydo-l-arabinose
CID 11056229
Rhamnose tetra-acetate
CID 102509658
Fucose, 2,3,4,5-tetraacetate, L-
CID 313745
D-Glucose pentaacetate
CID 520932
l-Glucose pentaacetate
CID 11025569
Mannose pentaacetate
CID 11383716
Arabinose-tetracetat
CID 11809288

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R)-2,3,4-triacetyloxy-5-oxopentyl] acetate?
The IUPAC name of [(2R,3S,4R)-2,3,4-triacetyloxy-5-oxopentyl] acetate (CID 11141671) is [(2R,3S,4R)-2,3,4-triacetyloxy-5-oxopentyl] acetate.
What is the SMILES notation for [(2R,3S,4R)-2,3,4-triacetyloxy-5-oxopentyl] acetate?
The canonical SMILES for [(2R,3S,4R)-2,3,4-triacetyloxy-5-oxopentyl] acetate is CC(=O)OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](C=O)OC(C)=O.
What is the InChIKey of [(2R,3S,4R)-2,3,4-triacetyloxy-5-oxopentyl] acetate?
The InChIKey is ZYPMNZKYVVSXOJ-YNEHKIRRSA-N. The full InChI is InChI=1S/C13H18O9/c1-7(15)19-6-12(21-9(3)17)13(22-10(4)18)11(5-14)20-8(2)16/h5,11-13H,6H2,1-4H3/t11-,12+,13+/m0/s1.
What are the key properties of [(2R,3S,4R)-2,3,4-triacetyloxy-5-oxopentyl] acetate?
[(2R,3S,4R)-2,3,4-triacetyloxy-5-oxopentyl] acetate has a molecular weight of 318.28 g/mol, XLogP of -0.46, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R)-2,3,4-triacetyloxy-5-oxopentyl] acetate is sourced from PubChem (CID 11141671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).