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

C41H45F3N2O4S — CID 143070063

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

[(2R,4aR,5S,10bR)-5-[3-[[(4aS,5R,10bS)-5-thiophen-2-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methoxy]phenyl]-9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol (PubChem CID 143070063) has the molecular formula C41H45F3N2O4S and a molecular weight of 718.88 g/mol. Its IUPAC name is [(2R,4aR,5S,10bR)-5-[3-[[(4aS,5R,10bS)-5-thiophen-2-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methoxy]phenyl]-9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol.

Molecular Properties

• Compound Name: [(2R,4aR,5S,10bR)-5-[3-[[(4aS,5R,10bS)-5-thiophen-2-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methoxy]phenyl]-9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol
• PubChem CID: 143070063
• Molecular Formula: C41H45F3N2O4S
• Molecular Weight: 718.88 g/mol
• Exact Mass: 718.31
• IUPAC Name: [(2R,4aR,5S,10bR)-5-[3-[[(4aS,5R,10bS)-5-thiophen-2-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methoxy]phenyl]-9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol
• SMILES: CC(C)(C)c1ccc2c(c1)[C@@H]1O[C@@H](CO)CC[C@@H]1[C@@H](c1cccc(OCC3CC[C@@H]4[C@H](O3)c3cc(C(F)(F)F)ccc3N[C@H]4c3cccs3)c1)N2
• InChI: InChI=1S/C41H45F3N2O4S/c1-40(2,3)24-9-15-33-31(19-24)38-29(13-11-27(21-47)49-38)36(45-33)23-6-4-7-26(18-23)48-22-28-12-14-30-37(35-8-5-17-51-35)46-34-16-10-25(41(42,43)44)20-32(34)39(30)50-28/h4-10,15-20,27-30,36-39,45-47H,11-14,21-22H2,1-3H3/t27-,28?,29-,30+,36-,37-,38-,39+/m1/s1
• InChIKey: HJZSWHHWHIHAHX-UPKVPDLYSA-N
• XLogP: 10.14
• TPSA: 71.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.88
LogP ≤ 5	10.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [(2R,4aR,5S,10bR)-5-[3-[[(4aS,5R,10bS)-5-thiophen-2-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methoxy]phenyl]-9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol (CID 143070063) is [(2R,4aR,5S,10bR)-5-[3-[[(4aS,5R,10bS)-5-thiophen-2-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methoxy]phenyl]-9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol.

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

The canonical SMILES for [(2R,4aR,5S,10bR)-5-[3-[[(4aS,5R,10bS)-5-thiophen-2-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methoxy]phenyl]-9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol is CC(C)(C)c1ccc2c(c1)[C@@H]1O[C@@H](CO)CC[C@@H]1[C@@H](c1cccc(OCC3CC[C@@H]4[C@H](O3)c3cc(C(F)(F)F)ccc3N[C@H]4c3cccs3)c1)N2.

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

The InChIKey is HJZSWHHWHIHAHX-UPKVPDLYSA-N. The full InChI is InChI=1S/C41H45F3N2O4S/c1-40(2,3)24-9-15-33-31(19-24)38-29(13-11-27(21-47)49-38)36(45-33)23-6-4-7-26(18-23)48-22-28-12-14-30-37(35-8-5-17-51-35)46-34-16-10-25(41(42,43)44)20-32(34)39(30)50-28/h4-10,15-20,27-30,36-39,45-47H,11-14,21-22H2,1-3H3/t27-,28?,29-,30+,36-,37-,38-,39+/m1/s1.

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

[(2R,4aR,5S,10bR)-5-[3-[[(4aS,5R,10bS)-5-thiophen-2-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methoxy]phenyl]-9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol has a molecular weight of 718.88 g/mol, XLogP of 10.14, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4aR,5S,10bR)-5-[3-[[(4aS,5R,10bS)-5-thiophen-2-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methoxy]phenyl]-9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol is sourced from PubChem (CID 143070063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).