[(2R,3S,4R,5S)-3,4,5-triacetyloxy-6,6-difluoro-1-oxohexan-2-yl] acetate

C14H18F2O9 — CID 87333983

IUPAC[(2R,3S,4R,5S)-3,4,5-triacetyloxy-6,6-difluoro-1-oxohexan-2-yl] acetate
SMILESCC(=O)O[C@H]([C@H](OC(C)=O)[C@H](C=O)OC(C)=O)[C@H](OC(C)=O)C(F)F
InChIInChI=1S/C14H18F2O9/c1-6(18)22-10(5-17)11(23-7(2)19)12(24-8(3)20)13(14(15)16)25-9(4)21/h5,10-14H,1-4H3/t10-,11+,12+,13-/m0/s1
InChIKeyBDOBCKKZBCTEMM-LOWDOPEQSA-N
MW368.29 g/mol
LogP0.18
Rot. Bonds9

About [(2R,3S,4R,5S)-3,4,5-triacetyloxy-6,6-difluoro-1-oxohexan-2-yl] acetate

[(2R,3S,4R,5S)-3,4,5-triacetyloxy-6,6-difluoro-1-oxohexan-2-yl] acetate (PubChem CID 87333983) has the molecular formula C14H18F2O9 and a molecular weight of 368.29 g/mol. Its IUPAC name is [(2R,3S,4R,5S)-3,4,5-triacetyloxy-6,6-difluoro-1-oxohexan-2-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5S)-3,4,5-triacetyloxy-6,6-difluoro-1-oxohexan-2-yl] acetate
PubChem CID87333983
Molecular FormulaC14H18F2O9
Molecular Weight368.29 g/mol
Exact Mass368.09
IUPAC Name[(2R,3S,4R,5S)-3,4,5-triacetyloxy-6,6-difluoro-1-oxohexan-2-yl] acetate
SMILESCC(=O)O[C@H]([C@H](OC(C)=O)[C@H](C=O)OC(C)=O)[C@H](OC(C)=O)C(F)F
InChIInChI=1S/C14H18F2O9/c1-6(18)22-10(5-17)11(23-7(2)19)12(24-8(3)20)13(14(15)16)25-9(4)21/h5,10-14H,1-4H3/t10-,11+,12+,13-/m0/s1
InChIKeyBDOBCKKZBCTEMM-LOWDOPEQSA-N
XLogP0.18
TPSA122.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.29
LogP ≤ 50.18
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,5S)-3,4,5-triacetyloxy-6,6-difluoro-1-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,3S,4R,5S)-3,4,5-triacetyloxy-6,6-difluoro-1-oxohexan-2-yl] acetate?
The IUPAC name of [(2R,3S,4R,5S)-3,4,5-triacetyloxy-6,6-difluoro-1-oxohexan-2-yl] acetate (CID 87333983) is [(2R,3S,4R,5S)-3,4,5-triacetyloxy-6,6-difluoro-1-oxohexan-2-yl] acetate.
What is the SMILES notation for [(2R,3S,4R,5S)-3,4,5-triacetyloxy-6,6-difluoro-1-oxohexan-2-yl] acetate?
The canonical SMILES for [(2R,3S,4R,5S)-3,4,5-triacetyloxy-6,6-difluoro-1-oxohexan-2-yl] acetate is CC(=O)O[C@H]([C@H](OC(C)=O)[C@H](C=O)OC(C)=O)[C@H](OC(C)=O)C(F)F.
What is the InChIKey of [(2R,3S,4R,5S)-3,4,5-triacetyloxy-6,6-difluoro-1-oxohexan-2-yl] acetate?
The InChIKey is BDOBCKKZBCTEMM-LOWDOPEQSA-N. The full InChI is InChI=1S/C14H18F2O9/c1-6(18)22-10(5-17)11(23-7(2)19)12(24-8(3)20)13(14(15)16)25-9(4)21/h5,10-14H,1-4H3/t10-,11+,12+,13-/m0/s1.
What are the key properties of [(2R,3S,4R,5S)-3,4,5-triacetyloxy-6,6-difluoro-1-oxohexan-2-yl] acetate?
[(2R,3S,4R,5S)-3,4,5-triacetyloxy-6,6-difluoro-1-oxohexan-2-yl] acetate has a molecular weight of 368.29 g/mol, XLogP of 0.18, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5S)-3,4,5-triacetyloxy-6,6-difluoro-1-oxohexan-2-yl] acetate is sourced from PubChem (CID 87333983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).