(4aR,6S,7R,8R,8aR)-6-methoxy-2-(2,3,4,5,6-pentafluorophenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol

C14H13F5O6 — CID 101272898

IUPAC(4aR,6S,7R,8R,8aR)-6-methoxy-2-(2,3,4,5,6-pentafluorophenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
SMILESCO[C@H]1O[C@@H]2COC(c3c(F)c(F)c(F)c(F)c3F)O[C@@H]2[C@H](O)[C@H]1O
InChIInChI=1S/C14H13F5O6/c1-22-14-11(21)10(20)12-3(24-14)2-23-13(25-12)4-5(15)7(17)9(19)8(18)6(4)16/h3,10-14,20-21H,2H2,1H3/t3-,10-,11-,12+,13?,14+/m1/s1
InChIKeyMEHFTUKTWHIIDV-NQOUEXMZSA-N
MW372.24 g/mol
LogP0.89
Rot. Bonds2

About (4aR,6S,7R,8R,8aR)-6-methoxy-2-(2,3,4,5,6-pentafluorophenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol

(4aR,6S,7R,8R,8aR)-6-methoxy-2-(2,3,4,5,6-pentafluorophenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol (PubChem CID 101272898) has the molecular formula C14H13F5O6 and a molecular weight of 372.24 g/mol. Its IUPAC name is (4aR,6S,7R,8R,8aR)-6-methoxy-2-(2,3,4,5,6-pentafluorophenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol.

Molecular Properties

Compound Name(4aR,6S,7R,8R,8aR)-6-methoxy-2-(2,3,4,5,6-pentafluorophenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
PubChem CID101272898
Molecular FormulaC14H13F5O6
Molecular Weight372.24 g/mol
Exact Mass372.06
IUPAC Name(4aR,6S,7R,8R,8aR)-6-methoxy-2-(2,3,4,5,6-pentafluorophenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
SMILESCO[C@H]1O[C@@H]2COC(c3c(F)c(F)c(F)c(F)c3F)O[C@@H]2[C@H](O)[C@H]1O
InChIInChI=1S/C14H13F5O6/c1-22-14-11(21)10(20)12-3(24-14)2-23-13(25-12)4-5(15)7(17)9(19)8(18)6(4)16/h3,10-14,20-21H,2H2,1H3/t3-,10-,11-,12+,13?,14+/m1/s1
InChIKeyMEHFTUKTWHIIDV-NQOUEXMZSA-N
XLogP0.89
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.24
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze (4aR,6S,7R,8R,8aR)-6-methoxy-2-(2,3,4,5,6-pentafluorophenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol with MolForge

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Related Compounds

(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
(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,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
2-(furan-2-yl)-6-methoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 6421742
(4aR,6R,7R,8R,8aS)-6-methoxy-2-naphthalen-2-yl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 101384545
6-methoxy-2-thiophen-2-yl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 20680284
(4aR,6S,7R,8R,8aR)-2-(3,4-dihydroxyphenyl)-6-methoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 22844555
4-[(6R,7R,8R)-7,8-dihydroxy-6-methoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-2-yl]benzaldehyde
CID 102174408
(4aR,6S,7R,8S,8aS)-6-methoxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 102240590
(1R,3S,4R,5R)-3-methoxy-2,6-dioxabicyclo[3.2.0]heptan-4-ol
CID 102212263
(2S,4aR,6S,7R,8R,8aR)-6-methoxy-2-(4-nitrophenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 101080976

Frequently Asked Questions

What is the IUPAC name of (4aR,6S,7R,8R,8aR)-6-methoxy-2-(2,3,4,5,6-pentafluorophenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol?
The IUPAC name of (4aR,6S,7R,8R,8aR)-6-methoxy-2-(2,3,4,5,6-pentafluorophenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol (CID 101272898) is (4aR,6S,7R,8R,8aR)-6-methoxy-2-(2,3,4,5,6-pentafluorophenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol.
What is the SMILES notation for (4aR,6S,7R,8R,8aR)-6-methoxy-2-(2,3,4,5,6-pentafluorophenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol?
The canonical SMILES for (4aR,6S,7R,8R,8aR)-6-methoxy-2-(2,3,4,5,6-pentafluorophenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol is CO[C@H]1O[C@@H]2COC(c3c(F)c(F)c(F)c(F)c3F)O[C@@H]2[C@H](O)[C@H]1O.
What is the InChIKey of (4aR,6S,7R,8R,8aR)-6-methoxy-2-(2,3,4,5,6-pentafluorophenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol?
The InChIKey is MEHFTUKTWHIIDV-NQOUEXMZSA-N. The full InChI is InChI=1S/C14H13F5O6/c1-22-14-11(21)10(20)12-3(24-14)2-23-13(25-12)4-5(15)7(17)9(19)8(18)6(4)16/h3,10-14,20-21H,2H2,1H3/t3-,10-,11-,12+,13?,14+/m1/s1.
What are the key properties of (4aR,6S,7R,8R,8aR)-6-methoxy-2-(2,3,4,5,6-pentafluorophenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol?
(4aR,6S,7R,8R,8aR)-6-methoxy-2-(2,3,4,5,6-pentafluorophenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol has a molecular weight of 372.24 g/mol, XLogP of 0.89, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6S,7R,8R,8aR)-6-methoxy-2-(2,3,4,5,6-pentafluorophenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol is sourced from PubChem (CID 101272898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).