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

C12H16F2O8 — CID 56610536

IUPAC[(2R,3S,4S,5R)-3,4-diacetyloxy-5,6-difluoro-1-hydroxy-6-oxohexan-2-yl] acetate
SMILESCC(=O)O[C@H]([C@H](OC(C)=O)[C@@H](F)C(=O)F)[C@@H](CO)OC(C)=O
InChIInChI=1S/C12H16F2O8/c1-5(16)20-8(4-15)10(21-6(2)17)11(22-7(3)18)9(13)12(14)19/h8-11,15H,4H2,1-3H3/t8-,9-,10+,11-/m1/s1
InChIKeyULCDOYHIOJWFDG-CHWFTXMASA-N
MW326.25 g/mol
LogP-0.39
Rot. Bonds8

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

[(2R,3S,4S,5R)-3,4-diacetyloxy-5,6-difluoro-1-hydroxy-6-oxohexan-2-yl] acetate (PubChem CID 56610536) has the molecular formula C12H16F2O8 and a molecular weight of 326.25 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-3,4-diacetyloxy-5,6-difluoro-1-hydroxy-6-oxohexan-2-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R)-3,4-diacetyloxy-5,6-difluoro-1-hydroxy-6-oxohexan-2-yl] acetate
PubChem CID56610536
Molecular FormulaC12H16F2O8
Molecular Weight326.25 g/mol
Exact Mass326.08
IUPAC Name[(2R,3S,4S,5R)-3,4-diacetyloxy-5,6-difluoro-1-hydroxy-6-oxohexan-2-yl] acetate
SMILESCC(=O)O[C@H]([C@H](OC(C)=O)[C@@H](F)C(=O)F)[C@@H](CO)OC(C)=O
InChIInChI=1S/C12H16F2O8/c1-5(16)20-8(4-15)10(21-6(2)17)11(22-7(3)18)9(13)12(14)19/h8-11,15H,4H2,1-3H3/t8-,9-,10+,11-/m1/s1
InChIKeyULCDOYHIOJWFDG-CHWFTXMASA-N
XLogP-0.39
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.25
LogP ≤ 5-0.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2R,3S,4S,5R)-3,4-diacetyloxy-5,6-difluoro-1-hydroxy-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,3S,4S,5R)-3,4-diacetyloxy-5,6-difluoro-1-hydroxy-6-oxohexan-2-yl] acetate?
The IUPAC name of [(2R,3S,4S,5R)-3,4-diacetyloxy-5,6-difluoro-1-hydroxy-6-oxohexan-2-yl] acetate (CID 56610536) is [(2R,3S,4S,5R)-3,4-diacetyloxy-5,6-difluoro-1-hydroxy-6-oxohexan-2-yl] acetate.
What is the SMILES notation for [(2R,3S,4S,5R)-3,4-diacetyloxy-5,6-difluoro-1-hydroxy-6-oxohexan-2-yl] acetate?
The canonical SMILES for [(2R,3S,4S,5R)-3,4-diacetyloxy-5,6-difluoro-1-hydroxy-6-oxohexan-2-yl] acetate is CC(=O)O[C@H]([C@H](OC(C)=O)[C@@H](F)C(=O)F)[C@@H](CO)OC(C)=O.
What is the InChIKey of [(2R,3S,4S,5R)-3,4-diacetyloxy-5,6-difluoro-1-hydroxy-6-oxohexan-2-yl] acetate?
The InChIKey is ULCDOYHIOJWFDG-CHWFTXMASA-N. The full InChI is InChI=1S/C12H16F2O8/c1-5(16)20-8(4-15)10(21-6(2)17)11(22-7(3)18)9(13)12(14)19/h8-11,15H,4H2,1-3H3/t8-,9-,10+,11-/m1/s1.
What are the key properties of [(2R,3S,4S,5R)-3,4-diacetyloxy-5,6-difluoro-1-hydroxy-6-oxohexan-2-yl] acetate?
[(2R,3S,4S,5R)-3,4-diacetyloxy-5,6-difluoro-1-hydroxy-6-oxohexan-2-yl] acetate has a molecular weight of 326.25 g/mol, XLogP of -0.39, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R)-3,4-diacetyloxy-5,6-difluoro-1-hydroxy-6-oxohexan-2-yl] acetate is sourced from PubChem (CID 56610536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).