[(2R,4aS,5R,10bS)-5-[5-[[(2R,4aS,5R,10bS)-5-thiophen-3-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methoxy]thiophen-2-yl]-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol

C36H34F6N2O4S2 — CID 162581037

About [(2R,4aS,5R,10bS)-5-[5-[[(2R,4aS,5R,10bS)-5-thiophen-3-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methoxy]thiophen-2-yl]-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol

[(2R,4aS,5R,10bS)-5-[5-[[(2R,4aS,5R,10bS)-5-thiophen-3-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methoxy]thiophen-2-yl]-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol (PubChem CID 162581037) has the molecular formula C36H34F6N2O4S2 and a molecular weight of 736.80 g/mol. Its IUPAC name is [(2R,4aS,5R,10bS)-5-[5-[[(2R,4aS,5R,10bS)-5-thiophen-3-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methoxy]thiophen-2-yl]-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol.

Molecular Properties

• Compound Name: [(2R,4aS,5R,10bS)-5-[5-[[(2R,4aS,5R,10bS)-5-thiophen-3-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methoxy]thiophen-2-yl]-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol
• PubChem CID: 162581037
• Molecular Formula: C36H34F6N2O4S2
• Molecular Weight: 736.80 g/mol
• Exact Mass: 736.19
• IUPAC Name: [(2R,4aS,5R,10bS)-5-[5-[[(2R,4aS,5R,10bS)-5-thiophen-3-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methoxy]thiophen-2-yl]-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol
• SMILES: OC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccc(OC[C@H]2CC[C@@H]3[C@H](O2)c2cc(C(F)(F)F)ccc2N[C@H]3c2ccsc2)s1
• InChI: InChI=1S/C36H34F6N2O4S2/c37-35(38,39)19-1-7-27-25(13-19)33-23(31(43-27)18-11-12-49-17-18)6-4-22(48-33)16-46-30-10-9-29(50-30)32-24-5-3-21(15-45)47-34(24)26-14-20(36(40,41)42)2-8-28(26)44-32/h1-2,7-14,17,21-24,31-34,43-45H,3-6,15-16H2/t21-,22-,23+,24+,31+,32-,33+,34+/m1/s1
• InChIKey: HNBQDTIOYMPFFO-WAIDKITASA-N
• XLogP: 9.92
• TPSA: 71.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.80
LogP ≤ 5	9.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(2R,4aS,5R,10bS)-5-[5-[[(2R,4aS,5R,10bS)-5-thiophen-3-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methoxy]thiophen-2-yl]-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol?

The IUPAC name of [(2R,4aS,5R,10bS)-5-[5-[[(2R,4aS,5R,10bS)-5-thiophen-3-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methoxy]thiophen-2-yl]-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol (CID 162581037) is [(2R,4aS,5R,10bS)-5-[5-[[(2R,4aS,5R,10bS)-5-thiophen-3-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methoxy]thiophen-2-yl]-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol.

What is the SMILES notation for [(2R,4aS,5R,10bS)-5-[5-[[(2R,4aS,5R,10bS)-5-thiophen-3-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methoxy]thiophen-2-yl]-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol?

The canonical SMILES for [(2R,4aS,5R,10bS)-5-[5-[[(2R,4aS,5R,10bS)-5-thiophen-3-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methoxy]thiophen-2-yl]-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol is OC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccc(OC[C@H]2CC[C@@H]3[C@H](O2)c2cc(C(F)(F)F)ccc2N[C@H]3c2ccsc2)s1.

What is the InChIKey of [(2R,4aS,5R,10bS)-5-[5-[[(2R,4aS,5R,10bS)-5-thiophen-3-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methoxy]thiophen-2-yl]-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol?

The InChIKey is HNBQDTIOYMPFFO-WAIDKITASA-N. The full InChI is InChI=1S/C36H34F6N2O4S2/c37-35(38,39)19-1-7-27-25(13-19)33-23(31(43-27)18-11-12-49-17-18)6-4-22(48-33)16-46-30-10-9-29(50-30)32-24-5-3-21(15-45)47-34(24)26-14-20(36(40,41)42)2-8-28(26)44-32/h1-2,7-14,17,21-24,31-34,43-45H,3-6,15-16H2/t21-,22-,23+,24+,31+,32-,33+,34+/m1/s1.

What are the key properties of [(2R,4aS,5R,10bS)-5-[5-[[(2R,4aS,5R,10bS)-5-thiophen-3-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methoxy]thiophen-2-yl]-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol?

[(2R,4aS,5R,10bS)-5-[5-[[(2R,4aS,5R,10bS)-5-thiophen-3-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methoxy]thiophen-2-yl]-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol has a molecular weight of 736.80 g/mol, XLogP of 9.92, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4aS,5R,10bS)-5-[5-[[(2R,4aS,5R,10bS)-5-thiophen-3-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methoxy]thiophen-2-yl]-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol is sourced from PubChem (CID 162581037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).