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

C22H23F3O5 — CID 10070976

IUPAC(2R,4aR,6S,7S,8R,8aR)-7,8-dimethoxy-6-phenyl-2-[4-(trifluoromethyl)phenyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
SMILESCO[C@@H]1[C@@H](OC)[C@H](c2ccccc2)O[C@@H]2CO[C@@H](c3ccc(C(F)(F)F)cc3)O[C@@H]12
InChIInChI=1S/C22H23F3O5/c1-26-19-17(13-6-4-3-5-7-13)29-16-12-28-21(30-18(16)20(19)27-2)14-8-10-15(11-9-14)22(23,24)25/h3-11,16-21H,12H2,1-2H3/t16-,17+,18-,19+,20+,21-/m1/s1
InChIKeyDCOIQFKJIWCCQG-ZWJPJJENSA-N
MW424.42 g/mol
LogP4.29
Rot. Bonds4

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

(2R,4aR,6S,7S,8R,8aR)-7,8-dimethoxy-6-phenyl-2-[4-(trifluoromethyl)phenyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (PubChem CID 10070976) has the molecular formula C22H23F3O5 and a molecular weight of 424.42 g/mol. Its IUPAC name is (2R,4aR,6S,7S,8R,8aR)-7,8-dimethoxy-6-phenyl-2-[4-(trifluoromethyl)phenyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine.

Molecular Properties

Compound Name(2R,4aR,6S,7S,8R,8aR)-7,8-dimethoxy-6-phenyl-2-[4-(trifluoromethyl)phenyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
PubChem CID10070976
Molecular FormulaC22H23F3O5
Molecular Weight424.42 g/mol
Exact Mass424.15
IUPAC Name(2R,4aR,6S,7S,8R,8aR)-7,8-dimethoxy-6-phenyl-2-[4-(trifluoromethyl)phenyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
SMILESCO[C@@H]1[C@@H](OC)[C@H](c2ccccc2)O[C@@H]2CO[C@@H](c3ccc(C(F)(F)F)cc3)O[C@@H]12
InChIInChI=1S/C22H23F3O5/c1-26-19-17(13-6-4-3-5-7-13)29-16-12-28-21(30-18(16)20(19)27-2)14-8-10-15(11-9-14)22(23,24)25/h3-11,16-21H,12H2,1-2H3/t16-,17+,18-,19+,20+,21-/m1/s1
InChIKeyDCOIQFKJIWCCQG-ZWJPJJENSA-N
XLogP4.29
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.42
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (2R,4aR,6S,7S,8R,8aR)-7,8-dimethoxy-6-phenyl-2-[4-(trifluoromethyl)phenyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
The IUPAC name of (2R,4aR,6S,7S,8R,8aR)-7,8-dimethoxy-6-phenyl-2-[4-(trifluoromethyl)phenyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (CID 10070976) is (2R,4aR,6S,7S,8R,8aR)-7,8-dimethoxy-6-phenyl-2-[4-(trifluoromethyl)phenyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine.
What is the SMILES notation for (2R,4aR,6S,7S,8R,8aR)-7,8-dimethoxy-6-phenyl-2-[4-(trifluoromethyl)phenyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
The canonical SMILES for (2R,4aR,6S,7S,8R,8aR)-7,8-dimethoxy-6-phenyl-2-[4-(trifluoromethyl)phenyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine is CO[C@@H]1[C@@H](OC)[C@H](c2ccccc2)O[C@@H]2CO[C@@H](c3ccc(C(F)(F)F)cc3)O[C@@H]12.
What is the InChIKey of (2R,4aR,6S,7S,8R,8aR)-7,8-dimethoxy-6-phenyl-2-[4-(trifluoromethyl)phenyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
The InChIKey is DCOIQFKJIWCCQG-ZWJPJJENSA-N. The full InChI is InChI=1S/C22H23F3O5/c1-26-19-17(13-6-4-3-5-7-13)29-16-12-28-21(30-18(16)20(19)27-2)14-8-10-15(11-9-14)22(23,24)25/h3-11,16-21H,12H2,1-2H3/t16-,17+,18-,19+,20+,21-/m1/s1.
What are the key properties of (2R,4aR,6S,7S,8R,8aR)-7,8-dimethoxy-6-phenyl-2-[4-(trifluoromethyl)phenyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
(2R,4aR,6S,7S,8R,8aR)-7,8-dimethoxy-6-phenyl-2-[4-(trifluoromethyl)phenyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine has a molecular weight of 424.42 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aR,6S,7S,8R,8aR)-7,8-dimethoxy-6-phenyl-2-[4-(trifluoromethyl)phenyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine is sourced from PubChem (CID 10070976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).