(4aR,6S,7R,8S,8aR)-7,8-bis[(3-fluorophenyl)methoxy]-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine

C28H28F2O6 — CID 102095971

IUPAC(4aR,6S,7R,8S,8aR)-7,8-bis[(3-fluorophenyl)methoxy]-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
SMILESCO[C@H]1O[C@@H]2COC(c3ccccc3)O[C@H]2[C@H](OCc2cccc(F)c2)[C@H]1OCc1cccc(F)c1
InChIInChI=1S/C28H28F2O6/c1-31-28-26(33-16-19-8-6-12-22(30)14-19)25(32-15-18-7-5-11-21(29)13-18)24-23(35-28)17-34-27(36-24)20-9-3-2-4-10-20/h2-14,23-28H,15-17H2,1H3/t23-,24-,25+,26-,27?,28+/m1/s1
InChIKeyYWUPYMOONWTYJV-GUONBBAESA-N
MW498.52 g/mol
LogP4.92
Rot. Bonds8

About (4aR,6S,7R,8S,8aR)-7,8-bis[(3-fluorophenyl)methoxy]-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine

(4aR,6S,7R,8S,8aR)-7,8-bis[(3-fluorophenyl)methoxy]-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (PubChem CID 102095971) has the molecular formula C28H28F2O6 and a molecular weight of 498.52 g/mol. Its IUPAC name is (4aR,6S,7R,8S,8aR)-7,8-bis[(3-fluorophenyl)methoxy]-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine.

Molecular Properties

Compound Name(4aR,6S,7R,8S,8aR)-7,8-bis[(3-fluorophenyl)methoxy]-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
PubChem CID102095971
Molecular FormulaC28H28F2O6
Molecular Weight498.52 g/mol
Exact Mass498.19
IUPAC Name(4aR,6S,7R,8S,8aR)-7,8-bis[(3-fluorophenyl)methoxy]-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
SMILESCO[C@H]1O[C@@H]2COC(c3ccccc3)O[C@H]2[C@H](OCc2cccc(F)c2)[C@H]1OCc1cccc(F)c1
InChIInChI=1S/C28H28F2O6/c1-31-28-26(33-16-19-8-6-12-22(30)14-19)25(32-15-18-7-5-11-21(29)13-18)24-23(35-28)17-34-27(36-24)20-9-3-2-4-10-20/h2-14,23-28H,15-17H2,1H3/t23-,24-,25+,26-,27?,28+/m1/s1
InChIKeyYWUPYMOONWTYJV-GUONBBAESA-N
XLogP4.92
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.52
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

(2R,4aR,6S,7S,8S,8aR)-6-[[(2R,4aR,6S,7S,8S,8aR)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 10509570
(6R,8S,8aS)-6-methoxy-7-[(4-methoxyphenyl)methoxy]-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 59269860
(2S,4aR,6R,7S,8S,8aS)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 71489871
(4aR,6S,7R,8R,8aR)-8-[[(4aR,6S,7S,8R,8aR)-8-[[(4aR,6S,7S,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 102349967
(2R,4aS,6R,7R,8S,8aR)-2-phenyl-6,7,8-tris(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 71776412
(2S,4aR,6S,7R,8S,8aS)-2-phenyl-6,7,8-tris(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 97045413
(4aR,6S,7R,8S,8aR)-6-methoxy-8-naphthalen-2-yloxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 177405126
[(2R,4aR,6S,7S,8S,8aR)-6-methoxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] trifluoromethanesulfonate
CID 10097621
(6S,8aR)-6-methoxy-7-[(4-nitrophenyl)methoxy]-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 134864765
[(4aR,6S,7R,8S,8aR)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzyl carbonate
CID 102239271
(2R,3S,4S,5R)-2-[[(2R,4aR,6S,7R,8S,8aR)-6-methoxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10973191
(4aR,6S,7R,8S,8aR)-6-methoxy-2-phenyl-8-phenylmethoxy-7-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 102244235

Frequently Asked Questions

What is the IUPAC name of (4aR,6S,7R,8S,8aR)-7,8-bis[(3-fluorophenyl)methoxy]-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
The IUPAC name of (4aR,6S,7R,8S,8aR)-7,8-bis[(3-fluorophenyl)methoxy]-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (CID 102095971) is (4aR,6S,7R,8S,8aR)-7,8-bis[(3-fluorophenyl)methoxy]-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine.
What is the SMILES notation for (4aR,6S,7R,8S,8aR)-7,8-bis[(3-fluorophenyl)methoxy]-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
The canonical SMILES for (4aR,6S,7R,8S,8aR)-7,8-bis[(3-fluorophenyl)methoxy]-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine is CO[C@H]1O[C@@H]2COC(c3ccccc3)O[C@H]2[C@H](OCc2cccc(F)c2)[C@H]1OCc1cccc(F)c1.
What is the InChIKey of (4aR,6S,7R,8S,8aR)-7,8-bis[(3-fluorophenyl)methoxy]-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
The InChIKey is YWUPYMOONWTYJV-GUONBBAESA-N. The full InChI is InChI=1S/C28H28F2O6/c1-31-28-26(33-16-19-8-6-12-22(30)14-19)25(32-15-18-7-5-11-21(29)13-18)24-23(35-28)17-34-27(36-24)20-9-3-2-4-10-20/h2-14,23-28H,15-17H2,1H3/t23-,24-,25+,26-,27?,28+/m1/s1.
What are the key properties of (4aR,6S,7R,8S,8aR)-7,8-bis[(3-fluorophenyl)methoxy]-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
(4aR,6S,7R,8S,8aR)-7,8-bis[(3-fluorophenyl)methoxy]-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine has a molecular weight of 498.52 g/mol, XLogP of 4.92, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6S,7R,8S,8aR)-7,8-bis[(3-fluorophenyl)methoxy]-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine is sourced from PubChem (CID 102095971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).