(2R,4aR,6S,7R,8S,8aS)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-[(4-fluorophenyl)methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-amine

C30H28F7NO5 — CID 170453114

IUPAC(2R,4aR,6S,7R,8S,8aS)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-[(4-fluorophenyl)methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-amine
SMILESC[C@@H](O[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](N)[C@H]1OCc1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C30H28F7NO5/c1-16(19-11-20(29(32,33)34)13-21(12-19)30(35,36)37)41-28-26(39-14-17-7-9-22(31)10-8-17)24(38)25-23(42-28)15-40-27(43-25)18-5-3-2-4-6-18/h2-13,16,23-28H,14-15,38H2,1H3/t16-,23-,24+,25-,26-,27-,28+/m1/s1
InChIKeyCITXYRJRRLSILW-CHVHVRSUSA-N
MW615.54 g/mol
LogP6.69
Rot. Bonds7

About (2R,4aR,6S,7R,8S,8aS)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-[(4-fluorophenyl)methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-amine

(2R,4aR,6S,7R,8S,8aS)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-[(4-fluorophenyl)methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-amine (PubChem CID 170453114) has the molecular formula C30H28F7NO5 and a molecular weight of 615.54 g/mol. Its IUPAC name is (2R,4aR,6S,7R,8S,8aS)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-[(4-fluorophenyl)methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-amine.

Molecular Properties

Compound Name(2R,4aR,6S,7R,8S,8aS)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-[(4-fluorophenyl)methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-amine
PubChem CID170453114
Molecular FormulaC30H28F7NO5
Molecular Weight615.54 g/mol
Exact Mass615.19
IUPAC Name(2R,4aR,6S,7R,8S,8aS)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-[(4-fluorophenyl)methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-amine
SMILESC[C@@H](O[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](N)[C@H]1OCc1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C30H28F7NO5/c1-16(19-11-20(29(32,33)34)13-21(12-19)30(35,36)37)41-28-26(39-14-17-7-9-22(31)10-8-17)24(38)25-23(42-28)15-40-27(43-25)18-5-3-2-4-6-18/h2-13,16,23-28H,14-15,38H2,1H3/t16-,23-,24+,25-,26-,27-,28+/m1/s1
InChIKeyCITXYRJRRLSILW-CHVHVRSUSA-N
XLogP6.69
TPSA72.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.54
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R,4aR,6S,7R,8S,8aS)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-[(4-fluorophenyl)methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4aR,6S,7R,8S,8aS)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-[(4-fluorophenyl)methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-amine?
The IUPAC name of (2R,4aR,6S,7R,8S,8aS)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-[(4-fluorophenyl)methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-amine (CID 170453114) is (2R,4aR,6S,7R,8S,8aS)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-[(4-fluorophenyl)methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-amine.
What is the SMILES notation for (2R,4aR,6S,7R,8S,8aS)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-[(4-fluorophenyl)methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-amine?
The canonical SMILES for (2R,4aR,6S,7R,8S,8aS)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-[(4-fluorophenyl)methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-amine is C[C@@H](O[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](N)[C@H]1OCc1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (2R,4aR,6S,7R,8S,8aS)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-[(4-fluorophenyl)methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-amine?
The InChIKey is CITXYRJRRLSILW-CHVHVRSUSA-N. The full InChI is InChI=1S/C30H28F7NO5/c1-16(19-11-20(29(32,33)34)13-21(12-19)30(35,36)37)41-28-26(39-14-17-7-9-22(31)10-8-17)24(38)25-23(42-28)15-40-27(43-25)18-5-3-2-4-6-18/h2-13,16,23-28H,14-15,38H2,1H3/t16-,23-,24+,25-,26-,27-,28+/m1/s1.
What are the key properties of (2R,4aR,6S,7R,8S,8aS)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-[(4-fluorophenyl)methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-amine?
(2R,4aR,6S,7R,8S,8aS)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-[(4-fluorophenyl)methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-amine has a molecular weight of 615.54 g/mol, XLogP of 6.69, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aR,6S,7R,8S,8aS)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-[(4-fluorophenyl)methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-amine is sourced from PubChem (CID 170453114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).