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

C15H21FO8 — CID 54544351

IUPAC[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-fluoro-4-prop-2-enoxyoxan-2-yl]methyl acetate
SMILESC=CCO[C@@H]1[C@@H](OC(C)=O)[C@@H](F)O[C@H](COC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C15H21FO8/c1-5-6-20-13-12(22-9(3)18)11(7-21-8(2)17)24-15(16)14(13)23-10(4)19/h5,11-15H,1,6-7H2,2-4H3/t11-,12-,13+,14-,15+/m1/s1
InChIKeyZFMSSYADCADMPR-QMIVOQANSA-N
MW348.32 g/mol
LogP0.68
Rot. Bonds7

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

[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-fluoro-4-prop-2-enoxyoxan-2-yl]methyl acetate (PubChem CID 54544351) has the molecular formula C15H21FO8 and a molecular weight of 348.32 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-fluoro-4-prop-2-enoxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-fluoro-4-prop-2-enoxyoxan-2-yl]methyl acetate
PubChem CID54544351
Molecular FormulaC15H21FO8
Molecular Weight348.32 g/mol
Exact Mass348.12
IUPAC Name[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-fluoro-4-prop-2-enoxyoxan-2-yl]methyl acetate
SMILESC=CCO[C@@H]1[C@@H](OC(C)=O)[C@@H](F)O[C@H](COC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C15H21FO8/c1-5-6-20-13-12(22-9(3)18)11(7-21-8(2)17)24-15(16)14(13)23-10(4)19/h5,11-15H,1,6-7H2,2-4H3/t11-,12-,13+,14-,15+/m1/s1
InChIKeyZFMSSYADCADMPR-QMIVOQANSA-N
XLogP0.68
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.32
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-fluoro-4-prop-2-enoxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-fluoro-4-prop-2-enoxyoxan-2-yl]methyl acetate (CID 54544351) is [(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-fluoro-4-prop-2-enoxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-fluoro-4-prop-2-enoxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-fluoro-4-prop-2-enoxyoxan-2-yl]methyl acetate is C=CCO[C@@H]1[C@@H](OC(C)=O)[C@@H](F)O[C@H](COC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-fluoro-4-prop-2-enoxyoxan-2-yl]methyl acetate?
The InChIKey is ZFMSSYADCADMPR-QMIVOQANSA-N. The full InChI is InChI=1S/C15H21FO8/c1-5-6-20-13-12(22-9(3)18)11(7-21-8(2)17)24-15(16)14(13)23-10(4)19/h5,11-15H,1,6-7H2,2-4H3/t11-,12-,13+,14-,15+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-fluoro-4-prop-2-enoxyoxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-fluoro-4-prop-2-enoxyoxan-2-yl]methyl acetate has a molecular weight of 348.32 g/mol, XLogP of 0.68, 7 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)-3,5-diacetyloxy-6-fluoro-4-prop-2-enoxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 54544351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).