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

C14H20O9 — CID 18664205

IUPAC[(2R,3S,4R)-2,3,4-triacetyloxy-6-oxohexyl] acetate
SMILESCC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](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/t12-,13-,14+/m1/s1
InChIKeyFXPDZGXNAIRABP-MCIONIFRSA-N
MW332.31 g/mol
LogP-0.07
Rot. Bonds9

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

[(2R,3S,4R)-2,3,4-triacetyloxy-6-oxohexyl] acetate (PubChem CID 18664205) has the molecular formula C14H20O9 and a molecular weight of 332.31 g/mol. Its IUPAC name is [(2R,3S,4R)-2,3,4-triacetyloxy-6-oxohexyl] acetate.

Molecular Properties

Compound Name[(2R,3S,4R)-2,3,4-triacetyloxy-6-oxohexyl] acetate
PubChem CID18664205
Molecular FormulaC14H20O9
Molecular Weight332.31 g/mol
Exact Mass332.11
IUPAC Name[(2R,3S,4R)-2,3,4-triacetyloxy-6-oxohexyl] acetate
SMILESCC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](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/t12-,13-,14+/m1/s1
InChIKeyFXPDZGXNAIRABP-MCIONIFRSA-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 [(2R,3S,4R)-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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R)-2,3,4-triacetyloxy-6-oxohexyl] acetate?
The IUPAC name of [(2R,3S,4R)-2,3,4-triacetyloxy-6-oxohexyl] acetate (CID 18664205) is [(2R,3S,4R)-2,3,4-triacetyloxy-6-oxohexyl] acetate.
What is the SMILES notation for [(2R,3S,4R)-2,3,4-triacetyloxy-6-oxohexyl] acetate?
The canonical SMILES for [(2R,3S,4R)-2,3,4-triacetyloxy-6-oxohexyl] acetate is CC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](CC=O)OC(C)=O.
What is the InChIKey of [(2R,3S,4R)-2,3,4-triacetyloxy-6-oxohexyl] acetate?
The InChIKey is FXPDZGXNAIRABP-MCIONIFRSA-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/t12-,13-,14+/m1/s1.
What are the key properties of [(2R,3S,4R)-2,3,4-triacetyloxy-6-oxohexyl] acetate?
[(2R,3S,4R)-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 [(2R,3S,4R)-2,3,4-triacetyloxy-6-oxohexyl] acetate is sourced from PubChem (CID 18664205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).