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

C16H19FO6 — CID 23261842

IUPAC[(4aR,6R,7S,8S,8aR)-8-fluoro-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate
SMILESCO[C@@H]1O[C@@H]2COC(c3ccccc3)O[C@H]2[C@H](F)[C@H]1OC(C)=O
InChIInChI=1S/C16H19FO6/c1-9(18)21-14-12(17)13-11(22-16(14)19-2)8-20-15(23-13)10-6-4-3-5-7-10/h3-7,11-16H,8H2,1-2H3/t11-,12+,13-,14-,15?,16-/m1/s1
InChIKeyXPJSQLYOOBOBOL-WYESOLTNSA-N
MW326.32 g/mol
LogP1.74
Rot. Bonds3

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

[(4aR,6R,7S,8S,8aR)-8-fluoro-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate (PubChem CID 23261842) has the molecular formula C16H19FO6 and a molecular weight of 326.32 g/mol. Its IUPAC name is [(4aR,6R,7S,8S,8aR)-8-fluoro-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate.

Molecular Properties

Compound Name[(4aR,6R,7S,8S,8aR)-8-fluoro-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate
PubChem CID23261842
Molecular FormulaC16H19FO6
Molecular Weight326.32 g/mol
Exact Mass326.12
IUPAC Name[(4aR,6R,7S,8S,8aR)-8-fluoro-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate
SMILESCO[C@@H]1O[C@@H]2COC(c3ccccc3)O[C@H]2[C@H](F)[C@H]1OC(C)=O
InChIInChI=1S/C16H19FO6/c1-9(18)21-14-12(17)13-11(22-16(14)19-2)8-20-15(23-13)10-6-4-3-5-7-10/h3-7,11-16H,8H2,1-2H3/t11-,12+,13-,14-,15?,16-/m1/s1
InChIKeyXPJSQLYOOBOBOL-WYESOLTNSA-N
XLogP1.74
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.32
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

Benzyl b-primeveroside
CID 14730864
Hydrangeifolin I
CID 10549806
Di-p-methylbenzylidenesorbitol
CID 6850837
Benzyl beta-primeveroside
CID 131248
Phenylmethyl 6-O-beta-D-glucopyranosyl-beta-D-glucopyranoside
CID 6453389
Dibenzylidenesorbitol
CID 10926424
(2S,3S,4R,5R,6S)-2-[(3R,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)-4-phenylmethoxyoxane-3,5-diol
CID 44559130
methyl 4,6-O-benzylidene-alpha-D-glucopyranoside
CID 11822086
Benzyl b-sophoropyranoside
CID 73157713
Benzylidene glucose
CID 100089
(3,4,5-Triacetyloxy-6-phenyloxan-2-yl)methyl acetate
CID 3453887
Methyl 2,3-anhydro-4,6-O-benzylidenehexopyranoside
CID 97796

Frequently Asked Questions

What is the IUPAC name of [(4aR,6R,7S,8S,8aR)-8-fluoro-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate?
The IUPAC name of [(4aR,6R,7S,8S,8aR)-8-fluoro-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate (CID 23261842) is [(4aR,6R,7S,8S,8aR)-8-fluoro-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate.
What is the SMILES notation for [(4aR,6R,7S,8S,8aR)-8-fluoro-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate?
The canonical SMILES for [(4aR,6R,7S,8S,8aR)-8-fluoro-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate is CO[C@@H]1O[C@@H]2COC(c3ccccc3)O[C@H]2[C@H](F)[C@H]1OC(C)=O.
What is the InChIKey of [(4aR,6R,7S,8S,8aR)-8-fluoro-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate?
The InChIKey is XPJSQLYOOBOBOL-WYESOLTNSA-N. The full InChI is InChI=1S/C16H19FO6/c1-9(18)21-14-12(17)13-11(22-16(14)19-2)8-20-15(23-13)10-6-4-3-5-7-10/h3-7,11-16H,8H2,1-2H3/t11-,12+,13-,14-,15?,16-/m1/s1.
What are the key properties of [(4aR,6R,7S,8S,8aR)-8-fluoro-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate?
[(4aR,6R,7S,8S,8aR)-8-fluoro-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate has a molecular weight of 326.32 g/mol, XLogP of 1.74, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,6R,7S,8S,8aR)-8-fluoro-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate is sourced from PubChem (CID 23261842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).