[(3aS,6R,7R,7aR)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl]-[3-(2-trimethylsilylethoxymethoxy)-1,2-oxazol-5-yl]methanone

C33H37F7N2O6Si — CID 86627832

About [(3aS,6R,7R,7aR)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl]-[3-(2-trimethylsilylethoxymethoxy)-1,2-oxazol-5-yl]methanone

[(3aS,6R,7R,7aR)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl]-[3-(2-trimethylsilylethoxymethoxy)-1,2-oxazol-5-yl]methanone (PubChem CID 86627832) has the molecular formula C33H37F7N2O6Si and a molecular weight of 718.74 g/mol. Its IUPAC name is [(3aS,6R,7R,7aR)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl]-[3-(2-trimethylsilylethoxymethoxy)-1,2-oxazol-5-yl]methanone.

Molecular Properties

• Compound Name: [(3aS,6R,7R,7aR)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl]-[3-(2-trimethylsilylethoxymethoxy)-1,2-oxazol-5-yl]methanone
• PubChem CID: 86627832
• Molecular Formula: C33H37F7N2O6Si
• Molecular Weight: 718.74 g/mol
• Exact Mass: 718.23
• IUPAC Name: [(3aS,6R,7R,7aR)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl]-[3-(2-trimethylsilylethoxymethoxy)-1,2-oxazol-5-yl]methanone
• SMILES: C[C@@H](O[C@H]1OC[C@@H]2CN(C(=O)c3cc(OCOCC[Si](C)(C)C)no3)C[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C33H37F7N2O6Si/c1-19(21-11-23(32(35,36)37)13-24(12-21)33(38,39)40)47-31-29(20-5-7-25(34)8-6-20)26-16-42(15-22(26)17-45-31)30(43)27-14-28(41-48-27)46-18-44-9-10-49(2,3)4/h5-8,11-14,19,22,26,29,31H,9-10,15-18H2,1-4H3/t19-,22+,26-,29+,31-/m1/s1
• InChIKey: NWWDLCIHQQDMTP-ZEIQFRLXSA-N
• XLogP: 8.15
• TPSA: 83.26 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.74
LogP ≤ 5	8.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3aS,6R,7R,7aR)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl]-[3-(2-trimethylsilylethoxymethoxy)-1,2-oxazol-5-yl]methanone?

The IUPAC name of [(3aS,6R,7R,7aR)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl]-[3-(2-trimethylsilylethoxymethoxy)-1,2-oxazol-5-yl]methanone (CID 86627832) is [(3aS,6R,7R,7aR)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl]-[3-(2-trimethylsilylethoxymethoxy)-1,2-oxazol-5-yl]methanone.

What is the SMILES notation for [(3aS,6R,7R,7aR)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl]-[3-(2-trimethylsilylethoxymethoxy)-1,2-oxazol-5-yl]methanone?

The canonical SMILES for [(3aS,6R,7R,7aR)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl]-[3-(2-trimethylsilylethoxymethoxy)-1,2-oxazol-5-yl]methanone is C[C@@H](O[C@H]1OC[C@@H]2CN(C(=O)c3cc(OCOCC[Si](C)(C)C)no3)C[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of [(3aS,6R,7R,7aR)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl]-[3-(2-trimethylsilylethoxymethoxy)-1,2-oxazol-5-yl]methanone?

The InChIKey is NWWDLCIHQQDMTP-ZEIQFRLXSA-N. The full InChI is InChI=1S/C33H37F7N2O6Si/c1-19(21-11-23(32(35,36)37)13-24(12-21)33(38,39)40)47-31-29(20-5-7-25(34)8-6-20)26-16-42(15-22(26)17-45-31)30(43)27-14-28(41-48-27)46-18-44-9-10-49(2,3)4/h5-8,11-14,19,22,26,29,31H,9-10,15-18H2,1-4H3/t19-,22+,26-,29+,31-/m1/s1.

What are the key properties of [(3aS,6R,7R,7aR)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl]-[3-(2-trimethylsilylethoxymethoxy)-1,2-oxazol-5-yl]methanone?

[(3aS,6R,7R,7aR)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl]-[3-(2-trimethylsilylethoxymethoxy)-1,2-oxazol-5-yl]methanone has a molecular weight of 718.74 g/mol, XLogP of 8.15, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aS,6R,7R,7aR)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl]-[3-(2-trimethylsilylethoxymethoxy)-1,2-oxazol-5-yl]methanone is sourced from PubChem (CID 86627832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).