[(2R,4aR,6S,7R,8S,8aR)-7-acetyloxy-6-fluoro-2-propyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate

C14H21FO7 — CID 102064281

IUPAC[(2R,4aR,6S,7R,8S,8aR)-7-acetyloxy-6-fluoro-2-propyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
SMILESCCC[C@@H]1OC[C@H]2O[C@@H](F)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2O1
InChIInChI=1S/C14H21FO7/c1-4-5-10-18-6-9-11(22-10)12(19-7(2)16)13(14(15)21-9)20-8(3)17/h9-14H,4-6H2,1-3H3/t9-,10-,11-,12+,13-,14-/m1/s1
InChIKeyGBYACBRFWJFFKX-YOVYLDAJSA-N
MW320.31 g/mol
LogP1.09
Rot. Bonds4

About [(2R,4aR,6S,7R,8S,8aR)-7-acetyloxy-6-fluoro-2-propyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate

[(2R,4aR,6S,7R,8S,8aR)-7-acetyloxy-6-fluoro-2-propyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate (PubChem CID 102064281) has the molecular formula C14H21FO7 and a molecular weight of 320.31 g/mol. Its IUPAC name is [(2R,4aR,6S,7R,8S,8aR)-7-acetyloxy-6-fluoro-2-propyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate.

Molecular Properties

Compound Name[(2R,4aR,6S,7R,8S,8aR)-7-acetyloxy-6-fluoro-2-propyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
PubChem CID102064281
Molecular FormulaC14H21FO7
Molecular Weight320.31 g/mol
Exact Mass320.13
IUPAC Name[(2R,4aR,6S,7R,8S,8aR)-7-acetyloxy-6-fluoro-2-propyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
SMILESCCC[C@@H]1OC[C@H]2O[C@@H](F)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2O1
InChIInChI=1S/C14H21FO7/c1-4-5-10-18-6-9-11(22-10)12(19-7(2)16)13(14(15)21-9)20-8(3)17/h9-14H,4-6H2,1-3H3/t9-,10-,11-,12+,13-,14-/m1/s1
InChIKeyGBYACBRFWJFFKX-YOVYLDAJSA-N
XLogP1.09
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.31
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(2R,4aR,6S,7R,8S,8aR)-7-acetyloxy-6-fluoro-2-propyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate with MolForge

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Related Compounds

[(2R,4aR,6S,7R,8S,8aR)-7-acetyloxy-6-(4-methylphenoxy)-2-propyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
CID 46909940
(6S,8aS)-6-ethyl-2-propyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 135040662
[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-6-fluoro-2-methyloxan-3-yl] acetate
CID 124525156
[(1R,2S,3S,4R,5R)-3,4-diacetyloxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] acetate
CID 11415002
[(2S,3S,4R,5S)-3,4-diacetyloxy-5-fluorooxolan-2-yl]methyl acetate
CID 14260687
[(2R,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-fluorooxan-2-yl]methyl acetate
CID 7427859
[(3R,4R,5R,6S)-4,5-diacetyloxy-6-propyloxan-3-yl] acetate
CID 173417259
[(1S,2R,3R,4S,5S)-4-acetyloxy-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] acetate
CID 51346406
(7-acetyloxy-6-ethylsulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl) acetate
CID 20832545
(3-propyl-2-bicyclo[2.2.1]hept-5-enyl) acetate
CID 59748330
[(1R,2R,3S,4R,5R)-3,4-dimethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] acetate
CID 14865255
[(2S)-4-acetyloxy-1,3-dioxolan-2-yl]methyl acetate
CID 118903241

Frequently Asked Questions

What is the IUPAC name of [(2R,4aR,6S,7R,8S,8aR)-7-acetyloxy-6-fluoro-2-propyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate?
The IUPAC name of [(2R,4aR,6S,7R,8S,8aR)-7-acetyloxy-6-fluoro-2-propyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate (CID 102064281) is [(2R,4aR,6S,7R,8S,8aR)-7-acetyloxy-6-fluoro-2-propyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate.
What is the SMILES notation for [(2R,4aR,6S,7R,8S,8aR)-7-acetyloxy-6-fluoro-2-propyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate?
The canonical SMILES for [(2R,4aR,6S,7R,8S,8aR)-7-acetyloxy-6-fluoro-2-propyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate is CCC[C@@H]1OC[C@H]2O[C@@H](F)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2O1.
What is the InChIKey of [(2R,4aR,6S,7R,8S,8aR)-7-acetyloxy-6-fluoro-2-propyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate?
The InChIKey is GBYACBRFWJFFKX-YOVYLDAJSA-N. The full InChI is InChI=1S/C14H21FO7/c1-4-5-10-18-6-9-11(22-10)12(19-7(2)16)13(14(15)21-9)20-8(3)17/h9-14H,4-6H2,1-3H3/t9-,10-,11-,12+,13-,14-/m1/s1.
What are the key properties of [(2R,4aR,6S,7R,8S,8aR)-7-acetyloxy-6-fluoro-2-propyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate?
[(2R,4aR,6S,7R,8S,8aR)-7-acetyloxy-6-fluoro-2-propyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate has a molecular weight of 320.31 g/mol, XLogP of 1.09, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4aR,6S,7R,8S,8aR)-7-acetyloxy-6-fluoro-2-propyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate is sourced from PubChem (CID 102064281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).