[(2R,3R,4S)-3,4-diacetyloxy-6-oxohexan-2-yl] acetate

C12H18O7 — CID 13321355

IUPAC[(2R,3R,4S)-3,4-diacetyloxy-6-oxohexan-2-yl] acetate
SMILESCC(=O)O[C@@H]([C@H](CC=O)OC(C)=O)[C@@H](C)OC(C)=O
InChIInChI=1S/C12H18O7/c1-7(17-8(2)14)12(19-10(4)16)11(5-6-13)18-9(3)15/h6-7,11-12H,5H2,1-4H3/t7-,11+,12-/m1/s1
InChIKeyVLGDJNDDGZTMHH-VSYUYLJXSA-N
MW274.27 g/mol
LogP0.39
Rot. Bonds7

About [(2R,3R,4S)-3,4-diacetyloxy-6-oxohexan-2-yl] acetate

[(2R,3R,4S)-3,4-diacetyloxy-6-oxohexan-2-yl] acetate (PubChem CID 13321355) has the molecular formula C12H18O7 and a molecular weight of 274.27 g/mol. Its IUPAC name is [(2R,3R,4S)-3,4-diacetyloxy-6-oxohexan-2-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4S)-3,4-diacetyloxy-6-oxohexan-2-yl] acetate
PubChem CID13321355
Molecular FormulaC12H18O7
Molecular Weight274.27 g/mol
Exact Mass274.11
IUPAC Name[(2R,3R,4S)-3,4-diacetyloxy-6-oxohexan-2-yl] acetate
SMILESCC(=O)O[C@@H]([C@H](CC=O)OC(C)=O)[C@@H](C)OC(C)=O
InChIInChI=1S/C12H18O7/c1-7(17-8(2)14)12(19-10(4)16)11(5-6-13)18-9(3)15/h6-7,11-12H,5H2,1-4H3/t7-,11+,12-/m1/s1
InChIKeyVLGDJNDDGZTMHH-VSYUYLJXSA-N
XLogP0.39
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.27
LogP ≤ 50.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S)-3,4-diacetyloxy-6-oxohexan-2-yl] 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,3R,4S)-3,4-diacetyloxy-6-oxohexan-2-yl] acetate?
The IUPAC name of [(2R,3R,4S)-3,4-diacetyloxy-6-oxohexan-2-yl] acetate (CID 13321355) is [(2R,3R,4S)-3,4-diacetyloxy-6-oxohexan-2-yl] acetate.
What is the SMILES notation for [(2R,3R,4S)-3,4-diacetyloxy-6-oxohexan-2-yl] acetate?
The canonical SMILES for [(2R,3R,4S)-3,4-diacetyloxy-6-oxohexan-2-yl] acetate is CC(=O)O[C@@H]([C@H](CC=O)OC(C)=O)[C@@H](C)OC(C)=O.
What is the InChIKey of [(2R,3R,4S)-3,4-diacetyloxy-6-oxohexan-2-yl] acetate?
The InChIKey is VLGDJNDDGZTMHH-VSYUYLJXSA-N. The full InChI is InChI=1S/C12H18O7/c1-7(17-8(2)14)12(19-10(4)16)11(5-6-13)18-9(3)15/h6-7,11-12H,5H2,1-4H3/t7-,11+,12-/m1/s1.
What are the key properties of [(2R,3R,4S)-3,4-diacetyloxy-6-oxohexan-2-yl] acetate?
[(2R,3R,4S)-3,4-diacetyloxy-6-oxohexan-2-yl] acetate has a molecular weight of 274.27 g/mol, XLogP of 0.39, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S)-3,4-diacetyloxy-6-oxohexan-2-yl] acetate is sourced from PubChem (CID 13321355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).