[(6S,8aR)-6-fluoro-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate

C20H19FO6 — CID 134865884

IUPAC[(6S,8aR)-6-fluoro-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
SMILESO=C(OC1C(O)[C@H]2OC(c3ccccc3)OCC2O[C@H]1F)c1ccccc1
InChIInChI=1S/C20H19FO6/c21-18-17(26-19(23)12-7-3-1-4-8-12)15(22)16-14(25-18)11-24-20(27-16)13-9-5-2-6-10-13/h1-10,14-18,20,22H,11H2/t14?,15?,16-,17?,18+,20?/m0/s1
InChIKeyQNWWAWFLNPYVFX-HILPHNLUSA-N
MW374.36 g/mol
LogP2.38
Rot. Bonds3

About [(6S,8aR)-6-fluoro-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate

[(6S,8aR)-6-fluoro-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate (PubChem CID 134865884) has the molecular formula C20H19FO6 and a molecular weight of 374.36 g/mol. Its IUPAC name is [(6S,8aR)-6-fluoro-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate.

Molecular Properties

Compound Name[(6S,8aR)-6-fluoro-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
PubChem CID134865884
Molecular FormulaC20H19FO6
Molecular Weight374.36 g/mol
Exact Mass374.12
IUPAC Name[(6S,8aR)-6-fluoro-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
SMILESO=C(OC1C(O)[C@H]2OC(c3ccccc3)OCC2O[C@H]1F)c1ccccc1
InChIInChI=1S/C20H19FO6/c21-18-17(26-19(23)12-7-3-1-4-8-12)15(22)16-14(25-18)11-24-20(27-16)13-9-5-2-6-10-13/h1-10,14-18,20,22H,11H2/t14?,15?,16-,17?,18+,20?/m0/s1
InChIKeyQNWWAWFLNPYVFX-HILPHNLUSA-N
XLogP2.38
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.36
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(6S,8aR)-6-fluoro-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate?
The IUPAC name of [(6S,8aR)-6-fluoro-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate (CID 134865884) is [(6S,8aR)-6-fluoro-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate.
What is the SMILES notation for [(6S,8aR)-6-fluoro-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate?
The canonical SMILES for [(6S,8aR)-6-fluoro-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate is O=C(OC1C(O)[C@H]2OC(c3ccccc3)OCC2O[C@H]1F)c1ccccc1.
What is the InChIKey of [(6S,8aR)-6-fluoro-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate?
The InChIKey is QNWWAWFLNPYVFX-HILPHNLUSA-N. The full InChI is InChI=1S/C20H19FO6/c21-18-17(26-19(23)12-7-3-1-4-8-12)15(22)16-14(25-18)11-24-20(27-16)13-9-5-2-6-10-13/h1-10,14-18,20,22H,11H2/t14?,15?,16-,17?,18+,20?/m0/s1.
What are the key properties of [(6S,8aR)-6-fluoro-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate?
[(6S,8aR)-6-fluoro-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate has a molecular weight of 374.36 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S,8aR)-6-fluoro-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate is sourced from PubChem (CID 134865884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).