(2,3,4-triacetyloxy-6-oxohexyl) acetate

C14H20O9 — CID 559393

IUPAC(2,3,4-triacetyloxy-6-oxohexyl) acetate
SMILESCC(=O)OCC(OC(C)=O)C(OC(C)=O)C(CC=O)OC(C)=O
InChIInChI=1S/C14H20O9/c1-8(16)20-7-13(22-10(3)18)14(23-11(4)19)12(5-6-15)21-9(2)17/h6,12-14H,5,7H2,1-4H3
InChIKeyFXPDZGXNAIRABP-UHFFFAOYSA-N
MW332.31 g/mol
LogP-0.07
Rot. Bonds9

About (2,3,4-triacetyloxy-6-oxohexyl) acetate

(2,3,4-triacetyloxy-6-oxohexyl) acetate (PubChem CID 559393) has the molecular formula C14H20O9 and a molecular weight of 332.31 g/mol. Its IUPAC name is (2,3,4-triacetyloxy-6-oxohexyl) acetate.

Molecular Properties

Compound Name(2,3,4-triacetyloxy-6-oxohexyl) acetate
PubChem CID559393
Molecular FormulaC14H20O9
Molecular Weight332.31 g/mol
Exact Mass332.11
IUPAC Name(2,3,4-triacetyloxy-6-oxohexyl) acetate
SMILESCC(=O)OCC(OC(C)=O)C(OC(C)=O)C(CC=O)OC(C)=O
InChIInChI=1S/C14H20O9/c1-8(16)20-7-13(22-10(3)18)14(23-11(4)19)12(5-6-15)21-9(2)17/h6,12-14H,5,7H2,1-4H3
InChIKeyFXPDZGXNAIRABP-UHFFFAOYSA-N
XLogP-0.07
TPSA122.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 5-0.07
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'}

Analyze (2,3,4-triacetyloxy-6-oxohexyl) acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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)-2,3,4-triacetyloxy-5-hydroxypentyl] acetate
CID 10990808
[(2R,3S,4R,5S)-2,3,4-triacetyloxy-5-amino-6-oxohexyl] acetate
CID 132966946
[(2S,3S,4S,5R)-2,3,4,5-tetraacetyloxy-6-oxohexyl] acetate
CID 97050225
[(3S,4R)-3,4,5-triacetyloxy-2-(1-acetyloxyethoxy)pentyl] acetate
CID 89319583
[(2R,3R,4R)-2,3,4-triacetyloxy-5-amino-5-oxopentyl] acetate
CID 2729263
CID 175942758
CID 175942758
[(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
[(2R,3S,4R)-3-acetyloxy-2,4-dihydroxy-6-oxohexyl] acetate
CID 86654838

Frequently Asked Questions

What is the IUPAC name of (2,3,4-triacetyloxy-6-oxohexyl) acetate?
The IUPAC name of (2,3,4-triacetyloxy-6-oxohexyl) acetate (CID 559393) is (2,3,4-triacetyloxy-6-oxohexyl) acetate.
What is the SMILES notation for (2,3,4-triacetyloxy-6-oxohexyl) acetate?
The canonical SMILES for (2,3,4-triacetyloxy-6-oxohexyl) acetate is CC(=O)OCC(OC(C)=O)C(OC(C)=O)C(CC=O)OC(C)=O.
What is the InChIKey of (2,3,4-triacetyloxy-6-oxohexyl) acetate?
The InChIKey is FXPDZGXNAIRABP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O9/c1-8(16)20-7-13(22-10(3)18)14(23-11(4)19)12(5-6-15)21-9(2)17/h6,12-14H,5,7H2,1-4H3.
What are the key properties of (2,3,4-triacetyloxy-6-oxohexyl) acetate?
(2,3,4-triacetyloxy-6-oxohexyl) acetate has a molecular weight of 332.31 g/mol, XLogP of -0.07, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4-triacetyloxy-6-oxohexyl) acetate is sourced from PubChem (CID 559393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).