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

C13H19FO8 — CID 15926875

IUPAC[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-5-fluoro-6-methoxyoxan-2-yl]methyl acetate
SMILESCO[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1F
InChIInChI=1S/C13H19FO8/c1-6(15)19-5-9-11(20-7(2)16)12(21-8(3)17)10(14)13(18-4)22-9/h9-13H,5H2,1-4H3/t9-,10-,11-,12-,13-/m1/s1
InChIKeyXSRMZIRCCCSJNW-SYLRKERUSA-N
MW322.29 g/mol
LogP0.12
Rot. Bonds5

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

[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-5-fluoro-6-methoxyoxan-2-yl]methyl acetate (PubChem CID 15926875) has the molecular formula C13H19FO8 and a molecular weight of 322.29 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4-diacetyloxy-5-fluoro-6-methoxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-5-fluoro-6-methoxyoxan-2-yl]methyl acetate
PubChem CID15926875
Molecular FormulaC13H19FO8
Molecular Weight322.29 g/mol
Exact Mass322.11
IUPAC Name[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-5-fluoro-6-methoxyoxan-2-yl]methyl acetate
SMILESCO[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1F
InChIInChI=1S/C13H19FO8/c1-6(15)19-5-9-11(20-7(2)16)12(21-8(3)17)10(14)13(18-4)22-9/h9-13H,5H2,1-4H3/t9-,10-,11-,12-,13-/m1/s1
InChIKeyXSRMZIRCCCSJNW-SYLRKERUSA-N
XLogP0.12
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.29
LogP ≤ 50.12
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,5R,6R)-3,4-diacetyloxy-5-fluoro-6-methoxyoxan-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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3,4-diacetyloxy-5-fluoro-6-methoxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6R)-3,4-diacetyloxy-5-fluoro-6-methoxyoxan-2-yl]methyl acetate (CID 15926875) is [(2R,3R,4S,5R,6R)-3,4-diacetyloxy-5-fluoro-6-methoxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,4-diacetyloxy-5-fluoro-6-methoxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4-diacetyloxy-5-fluoro-6-methoxyoxan-2-yl]methyl acetate is CO[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1F.
What is the InChIKey of [(2R,3R,4S,5R,6R)-3,4-diacetyloxy-5-fluoro-6-methoxyoxan-2-yl]methyl acetate?
The InChIKey is XSRMZIRCCCSJNW-SYLRKERUSA-N. The full InChI is InChI=1S/C13H19FO8/c1-6(15)19-5-9-11(20-7(2)16)12(21-8(3)17)10(14)13(18-4)22-9/h9-13H,5H2,1-4H3/t9-,10-,11-,12-,13-/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-3,4-diacetyloxy-5-fluoro-6-methoxyoxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-5-fluoro-6-methoxyoxan-2-yl]methyl acetate has a molecular weight of 322.29 g/mol, XLogP of 0.12, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-3,4-diacetyloxy-5-fluoro-6-methoxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 15926875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).