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

C14H19FO9 — CID 87489396

IUPAC[(2R,3S,4R)-2,3,4-triacetyloxy-6-fluoro-6-oxohexyl] acetate
SMILESCC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](CC(=O)F)OC(C)=O
InChIInChI=1S/C14H19FO9/c1-7(16)21-6-12(23-9(3)18)14(24-10(4)19)11(5-13(15)20)22-8(2)17/h11-12,14H,5-6H2,1-4H3/t11-,12-,14+/m1/s1
InChIKeySJWPRRBDPZKVSP-BZPMIXESSA-N
MW350.30 g/mol
LogP0.23
Rot. Bonds9

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

[(2R,3S,4R)-2,3,4-triacetyloxy-6-fluoro-6-oxohexyl] acetate (PubChem CID 87489396) has the molecular formula C14H19FO9 and a molecular weight of 350.30 g/mol. Its IUPAC name is [(2R,3S,4R)-2,3,4-triacetyloxy-6-fluoro-6-oxohexyl] acetate.

Molecular Properties

Compound Name[(2R,3S,4R)-2,3,4-triacetyloxy-6-fluoro-6-oxohexyl] acetate
PubChem CID87489396
Molecular FormulaC14H19FO9
Molecular Weight350.30 g/mol
Exact Mass350.10
IUPAC Name[(2R,3S,4R)-2,3,4-triacetyloxy-6-fluoro-6-oxohexyl] acetate
SMILESCC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](CC(=O)F)OC(C)=O
InChIInChI=1S/C14H19FO9/c1-7(16)21-6-12(23-9(3)18)14(24-10(4)19)11(5-13(15)20)22-8(2)17/h11-12,14H,5-6H2,1-4H3/t11-,12-,14+/m1/s1
InChIKeySJWPRRBDPZKVSP-BZPMIXESSA-N
XLogP0.23
TPSA122.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.30
LogP ≤ 50.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(2R,3S,4R)-2,3,4-triacetyloxy-6-fluoro-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

methyl (2S,3S,4S,5R,6S)-3,4,5-triacetoxy-6-fluoro-tetrahydropyran-2-carboxylate
CID 14352304
D-Arabino-Hexose, 2-deoxy-, 3,4,5,6-tetraacetate
CID 18664205
alpha-D-Glucopyranuronic acid, 1-deoxy-1-fluoro-, methyl ester, 2,3,4-triacetate
CID 14352303
methyl (3S,6R)-3,4,5-triacetyloxy-6-fluorooxane-2-carboxylate
CID 155931416
Digitoxose triacetate
CID 13321355
methyl (2R,3S,4S,5R,6S)-3,4,5-triacetoxy-6-fluoro-tetrahydropyran-2-carboxylate
CID 14352305
Methyl 3,4,5-triacetyloxy-6-fluorooxane-2-carboxylate
CID 14352302
[(2R,3R,4S,5R)-2,3,4-triacetyloxy-5-fluoro-6-oxohexyl] acetate
CID 53637863
[(2R,3R,4S,5S)-2,3,4,5-tetraacetyloxy-6-fluoro-6-oxohexyl] acetate
CID 54105040
[(2R,3S,4S,5R)-3,4-diacetyloxy-5,6-difluoro-1-hydroxy-6-oxohexan-2-yl] acetate
CID 56610536
methyl (3S,6S)-3,4,5-triacetyloxy-6-fluorooxane-2-carboxylate
CID 70671796
[(2S,3R,4S,5R)-3,4,5-triacetyloxy-1-fluoro-6-oxohexan-2-yl] acetate
CID 87127133

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R)-2,3,4-triacetyloxy-6-fluoro-6-oxohexyl] acetate?
The IUPAC name of [(2R,3S,4R)-2,3,4-triacetyloxy-6-fluoro-6-oxohexyl] acetate (CID 87489396) is [(2R,3S,4R)-2,3,4-triacetyloxy-6-fluoro-6-oxohexyl] acetate.
What is the SMILES notation for [(2R,3S,4R)-2,3,4-triacetyloxy-6-fluoro-6-oxohexyl] acetate?
The canonical SMILES for [(2R,3S,4R)-2,3,4-triacetyloxy-6-fluoro-6-oxohexyl] acetate is CC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](CC(=O)F)OC(C)=O.
What is the InChIKey of [(2R,3S,4R)-2,3,4-triacetyloxy-6-fluoro-6-oxohexyl] acetate?
The InChIKey is SJWPRRBDPZKVSP-BZPMIXESSA-N. The full InChI is InChI=1S/C14H19FO9/c1-7(16)21-6-12(23-9(3)18)14(24-10(4)19)11(5-13(15)20)22-8(2)17/h11-12,14H,5-6H2,1-4H3/t11-,12-,14+/m1/s1.
What are the key properties of [(2R,3S,4R)-2,3,4-triacetyloxy-6-fluoro-6-oxohexyl] acetate?
[(2R,3S,4R)-2,3,4-triacetyloxy-6-fluoro-6-oxohexyl] acetate has a molecular weight of 350.30 g/mol, XLogP of 0.23, 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-fluoro-6-oxohexyl] acetate is sourced from PubChem (CID 87489396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).