[(2R,3R,4S,5S)-3,4-diacetyloxy-5-fluoro-6-fluorooxyoxan-2-yl]methyl acetate

C12H16F2O8 — CID 154725564

IUPAC[(2R,3R,4S,5S)-3,4-diacetyloxy-5-fluoro-6-fluorooxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC(OF)[C@@H](F)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C12H16F2O8/c1-5(15)18-4-8-10(19-6(2)16)11(20-7(3)17)9(13)12(21-8)22-14/h8-12H,4H2,1-3H3/t8-,9+,10-,11-,12?/m1/s1
InChIKeyKBLPZFZJMLFGBQ-JWISSMICSA-N
MW326.25 g/mol
LogP0.38
Rot. Bonds5

About [(2R,3R,4S,5S)-3,4-diacetyloxy-5-fluoro-6-fluorooxyoxan-2-yl]methyl acetate

[(2R,3R,4S,5S)-3,4-diacetyloxy-5-fluoro-6-fluorooxyoxan-2-yl]methyl acetate (PubChem CID 154725564) has the molecular formula C12H16F2O8 and a molecular weight of 326.25 g/mol. Its IUPAC name is [(2R,3R,4S,5S)-3,4-diacetyloxy-5-fluoro-6-fluorooxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5S)-3,4-diacetyloxy-5-fluoro-6-fluorooxyoxan-2-yl]methyl acetate
PubChem CID154725564
Molecular FormulaC12H16F2O8
Molecular Weight326.25 g/mol
Exact Mass326.08
IUPAC Name[(2R,3R,4S,5S)-3,4-diacetyloxy-5-fluoro-6-fluorooxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC(OF)[C@@H](F)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C12H16F2O8/c1-5(15)18-4-8-10(19-6(2)16)11(20-7(3)17)9(13)12(21-8)22-14/h8-12H,4H2,1-3H3/t8-,9+,10-,11-,12?/m1/s1
InChIKeyKBLPZFZJMLFGBQ-JWISSMICSA-N
XLogP0.38
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.25
LogP ≤ 50.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5S)-3,4-diacetyloxy-5-fluoro-6-fluorooxyoxan-2-yl]methyl 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

[(2R,3R,4S,6S)-3,4,6-triacetyloxy-5-(18F)fluorooxan-2-yl]methyl acetate
CID 11068051
[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-5-fluoro-6-(trifluoromethoxy)oxan-2-yl]methyl acetate
CID 14311474
[(2R,3R,4S,5R,6S)-4,6-diacetyloxy-5-fluoro-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 172822615
[(3R,6S)-4,5,6-triacetyloxy-3-fluorooxan-2-yl]methyl acetate
CID 134850004
[(2R,3R,4R,5R,6S)-4,5,6-triacetyloxy-3-fluorooxan-2-yl]methyl acetate
CID 102239836
[(2R,3S,4R,5R,6R)-4,5,6-triacetyloxy-3-fluorooxan-2-yl]methyl acetate
CID 22870722
[(2R,3R,4R,5S)-3,4,5-triacetyloxy(513C)oxolan-2-yl]methyl acetate
CID 11461323
[(2R,3S,5S)-3,4,5-triacetyloxyoxolan-2-yl]methyl acetate
CID 24802529
[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]methyl acetate
CID 131700350
[(3R,4R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 121321079
[(3R,5R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 66625316
[(3S,4R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 59256922

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S)-3,4-diacetyloxy-5-fluoro-6-fluorooxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5S)-3,4-diacetyloxy-5-fluoro-6-fluorooxyoxan-2-yl]methyl acetate (CID 154725564) is [(2R,3R,4S,5S)-3,4-diacetyloxy-5-fluoro-6-fluorooxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5S)-3,4-diacetyloxy-5-fluoro-6-fluorooxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5S)-3,4-diacetyloxy-5-fluoro-6-fluorooxyoxan-2-yl]methyl acetate is CC(=O)OC[C@H]1OC(OF)[C@@H](F)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5S)-3,4-diacetyloxy-5-fluoro-6-fluorooxyoxan-2-yl]methyl acetate?
The InChIKey is KBLPZFZJMLFGBQ-JWISSMICSA-N. The full InChI is InChI=1S/C12H16F2O8/c1-5(15)18-4-8-10(19-6(2)16)11(20-7(3)17)9(13)12(21-8)22-14/h8-12H,4H2,1-3H3/t8-,9+,10-,11-,12?/m1/s1.
What are the key properties of [(2R,3R,4S,5S)-3,4-diacetyloxy-5-fluoro-6-fluorooxyoxan-2-yl]methyl acetate?
[(2R,3R,4S,5S)-3,4-diacetyloxy-5-fluoro-6-fluorooxyoxan-2-yl]methyl acetate has a molecular weight of 326.25 g/mol, XLogP of 0.38, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S)-3,4-diacetyloxy-5-fluoro-6-fluorooxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 154725564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).