(2R,4aR,7R,8R,8aS)-6-(difluoromethyl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol

C14H16F2O5 — CID 58060754

IUPAC(2R,4aR,7R,8R,8aS)-6-(difluoromethyl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
SMILESO[C@H]1[C@@H]2O[C@H](c3ccccc3)OC[C@H]2OC(C(F)F)[C@@H]1O
InChIInChI=1S/C14H16F2O5/c15-13(16)12-10(18)9(17)11-8(20-12)6-19-14(21-11)7-4-2-1-3-5-7/h1-5,8-14,17-18H,6H2/t8-,9-,10-,11-,12?,14-/m1/s1
InChIKeyVQGGKTPZOPFRLU-HIWXAYCLSA-N
MW302.27 g/mol
LogP0.85
Rot. Bonds2

About (2R,4aR,7R,8R,8aS)-6-(difluoromethyl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol

(2R,4aR,7R,8R,8aS)-6-(difluoromethyl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol (PubChem CID 58060754) has the molecular formula C14H16F2O5 and a molecular weight of 302.27 g/mol. Its IUPAC name is (2R,4aR,7R,8R,8aS)-6-(difluoromethyl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol.

Molecular Properties

Compound Name(2R,4aR,7R,8R,8aS)-6-(difluoromethyl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
PubChem CID58060754
Molecular FormulaC14H16F2O5
Molecular Weight302.27 g/mol
Exact Mass302.10
IUPAC Name(2R,4aR,7R,8R,8aS)-6-(difluoromethyl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
SMILESO[C@H]1[C@@H]2O[C@H](c3ccccc3)OC[C@H]2OC(C(F)F)[C@@H]1O
InChIInChI=1S/C14H16F2O5/c15-13(16)12-10(18)9(17)11-8(20-12)6-19-14(21-11)7-4-2-1-3-5-7/h1-5,8-14,17-18H,6H2/t8-,9-,10-,11-,12?,14-/m1/s1
InChIKeyVQGGKTPZOPFRLU-HIWXAYCLSA-N
XLogP0.85
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.27
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R,4aR,7R,8R,8aS)-6-(difluoromethyl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol with MolForge

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Related Compounds

(4aR,6S,7R,8R,8aS)-6-[(1S)-1-aminoethyl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 10063090
(7S,8R)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6,7,8-triol
CID 44514113
(2R,4aR,6R,7R,8R,8aS)-6-[[(2R,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 11168312
(2S,4aR,7R,8R,8aR)-6-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 11414442
(8aS)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 45050715
(2S,4aR,7S,8R,8aS)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 97267898
(2S,4aR,6R,7R,8R,8aS)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 86316912
(2R,4aR,6R,7S,8S,8aS)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 906007
(3S,6R,7S)-4-methyl-9-phenyl-2,8,10-trioxa-4-azatricyclo[5.4.0.03,5]undecan-6-ol
CID 126591222
(2R,4aR,6S,7S,8S,8aS)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 10468969
(2R,4aR,6S,7R,8R,8aS)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 643246
(1R,2R,4R,7S,9R,12R)-4,12-diphenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,7]tridecane
CID 15481441

Frequently Asked Questions

What is the IUPAC name of (2R,4aR,7R,8R,8aS)-6-(difluoromethyl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol?
The IUPAC name of (2R,4aR,7R,8R,8aS)-6-(difluoromethyl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol (CID 58060754) is (2R,4aR,7R,8R,8aS)-6-(difluoromethyl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol.
What is the SMILES notation for (2R,4aR,7R,8R,8aS)-6-(difluoromethyl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol?
The canonical SMILES for (2R,4aR,7R,8R,8aS)-6-(difluoromethyl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol is O[C@H]1[C@@H]2O[C@H](c3ccccc3)OC[C@H]2OC(C(F)F)[C@@H]1O.
What is the InChIKey of (2R,4aR,7R,8R,8aS)-6-(difluoromethyl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol?
The InChIKey is VQGGKTPZOPFRLU-HIWXAYCLSA-N. The full InChI is InChI=1S/C14H16F2O5/c15-13(16)12-10(18)9(17)11-8(20-12)6-19-14(21-11)7-4-2-1-3-5-7/h1-5,8-14,17-18H,6H2/t8-,9-,10-,11-,12?,14-/m1/s1.
What are the key properties of (2R,4aR,7R,8R,8aS)-6-(difluoromethyl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol?
(2R,4aR,7R,8R,8aS)-6-(difluoromethyl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol has a molecular weight of 302.27 g/mol, XLogP of 0.85, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aR,7R,8R,8aS)-6-(difluoromethyl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol is sourced from PubChem (CID 58060754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).