(3aS,7R,7aR)-2-benzyl-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(2-methylphenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole

C31H31F6NO2 — CID 87488858

About (3aS,7R,7aR)-2-benzyl-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(2-methylphenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole

(3aS,7R,7aR)-2-benzyl-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(2-methylphenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole (PubChem CID 87488858) has the molecular formula C31H31F6NO2 and a molecular weight of 563.58 g/mol. Its IUPAC name is (3aS,7R,7aR)-2-benzyl-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(2-methylphenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole.

Molecular Properties

• Compound Name: (3aS,7R,7aR)-2-benzyl-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(2-methylphenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole
• PubChem CID: 87488858
• Molecular Formula: C31H31F6NO2
• Molecular Weight: 563.58 g/mol
• Exact Mass: 563.23
• IUPAC Name: (3aS,7R,7aR)-2-benzyl-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(2-methylphenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole
• SMILES: Cc1ccccc1[C@@H]1C(O[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)OC[C@@H]2CN(Cc3ccccc3)C[C@H]21
• InChI: InChI=1S/C31H31F6NO2/c1-19-8-6-7-11-26(19)28-27-17-38(15-21-9-4-3-5-10-21)16-23(27)18-39-29(28)40-20(2)22-12-24(30(32,33)34)14-25(13-22)31(35,36)37/h3-14,20,23,27-29H,15-18H2,1-2H3/t20-,23+,27-,28+,29?/m1/s1
• InChIKey: WTWSGZCBRGUNOV-RMDRJERPSA-N
• XLogP: 8.00
• TPSA: 21.70 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.58
LogP ≤ 5	8.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (3aS,7R,7aR)-2-benzyl-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(2-methylphenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole?

The IUPAC name of (3aS,7R,7aR)-2-benzyl-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(2-methylphenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole (CID 87488858) is (3aS,7R,7aR)-2-benzyl-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(2-methylphenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole.

What is the SMILES notation for (3aS,7R,7aR)-2-benzyl-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(2-methylphenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole?

The canonical SMILES for (3aS,7R,7aR)-2-benzyl-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(2-methylphenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole is Cc1ccccc1[C@@H]1C(O[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)OC[C@@H]2CN(Cc3ccccc3)C[C@H]21.

What is the InChIKey of (3aS,7R,7aR)-2-benzyl-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(2-methylphenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole?

The InChIKey is WTWSGZCBRGUNOV-RMDRJERPSA-N. The full InChI is InChI=1S/C31H31F6NO2/c1-19-8-6-7-11-26(19)28-27-17-38(15-21-9-4-3-5-10-21)16-23(27)18-39-29(28)40-20(2)22-12-24(30(32,33)34)14-25(13-22)31(35,36)37/h3-14,20,23,27-29H,15-18H2,1-2H3/t20-,23+,27-,28+,29?/m1/s1.

What are the key properties of (3aS,7R,7aR)-2-benzyl-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(2-methylphenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole?

(3aS,7R,7aR)-2-benzyl-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(2-methylphenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole has a molecular weight of 563.58 g/mol, XLogP of 8.00, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,7R,7aR)-2-benzyl-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(2-methylphenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole is sourced from PubChem (CID 87488858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).