3-[(4aS,5R,10bS)-9-bromo-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol;[(4aS,5R,10bS)-9-tert-butyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;(4aS,5R,10bS)-9-tert-butyl-5-thiophen-3-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;3-[(4aS,5R,10bS)-9-methyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol;3-(9-bromo-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl)phenol;(9-tert-butyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl)methanol

C121H140Br2N6O11S — CID 159997297

About 3-[(4aS,5R,10bS)-9-bromo-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol;[(4aS,5R,10bS)-9-tert-butyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;(4aS,5R,10bS)-9-tert-butyl-5-thiophen-3-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;3-[(4aS,5R,10bS)-9-methyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol;3-(9-bromo-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl)phenol;(9-tert-butyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl)methanol

3-[(4aS,5R,10bS)-9-bromo-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol;[(4aS,5R,10bS)-9-tert-butyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;(4aS,5R,10bS)-9-tert-butyl-5-thiophen-3-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;3-[(4aS,5R,10bS)-9-methyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol;3-(9-bromo-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl)phenol;(9-tert-butyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl)methanol (PubChem CID 159997297) has the molecular formula C121H140Br2N6O11S and a molecular weight of 2046.36 g/mol. Its IUPAC name is 3-[(4aS,5R,10bS)-9-bromo-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol;[(4aS,5R,10bS)-9-tert-butyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;(4aS,5R,10bS)-9-tert-butyl-5-thiophen-3-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;3-[(4aS,5R,10bS)-9-methyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol;3-(9-bromo-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl)phenol;(9-tert-butyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl)methanol.

Molecular Properties

• Compound Name: 3-[(4aS,5R,10bS)-9-bromo-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol;[(4aS,5R,10bS)-9-tert-butyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;(4aS,5R,10bS)-9-tert-butyl-5-thiophen-3-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;3-[(4aS,5R,10bS)-9-methyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol;3-(9-bromo-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl)phenol;(9-tert-butyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl)methanol
• PubChem CID: 159997297
• Molecular Formula: C121H140Br2N6O11S
• Molecular Weight: 2046.36 g/mol
• Exact Mass: 2042.87
• IUPAC Name: 3-[(4aS,5R,10bS)-9-bromo-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol;[(4aS,5R,10bS)-9-tert-butyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;(4aS,5R,10bS)-9-tert-butyl-5-thiophen-3-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;3-[(4aS,5R,10bS)-9-methyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol;3-(9-bromo-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl)phenol;(9-tert-butyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl)methanol
• SMILES: CC(C)(C)c1ccc2c(c1)C1OC(CO)CCC1C(c1ccccc1)N2.CC(C)(C)c1ccc2c(c1)[C@H]1OC(CO)CC[C@H]1[C@H](c1ccccc1)N2.CC(C)(C)c1ccc2c(c1)[C@H]1OCCC[C@H]1[C@H](c1ccsc1)N2.Cc1ccc2c(c1)[C@H]1OCCC[C@H]1[C@H](c1cccc(O)c1)N2.Oc1cccc(C2Nc3ccc(Br)cc3C3OCCCC23)c1.Oc1cccc([C@@H]2Nc3ccc(Br)cc3[C@H]3OCCC[C@H]32)c1
• InChI: InChI=1S/2C23H29NO2.C20H25NOS.C19H21NO2.2C18H18BrNO2/c2*1-23(2,3)16-9-12-20-19(13-16)22-18(11-10-17(14-25)26-22)21(24-20)15-7-5-4-6-8-15;1-20(2,3)14-6-7-17-16(11-14)19-15(5-4-9-22-19)18(21-17)13-8-10-23-12-13;1-12-7-8-17-16(10-12)19-15(6-3-9-22-19)18(20-17)13-4-2-5-14(21)11-13;2*19-12-6-7-16-15(10-12)18-14(5-2-8-22-18)17(20-16)11-3-1-4-13(21)9-11/h2*4-9,12-13,17-18,21-22,24-25H,10-11,14H2,1-3H3;6-8,10-12,15,18-19,21H,4-5,9H2,1-3H3;2,4-5,7-8,10-11,15,18-21H,3,6,9H2,1H3;2*1,3-4,6-7,9-10,14,17-18,20-21H,2,5,8H2/t17?,18-,21-,22-;;2*15-,18-,19-;14-,17-,18-;/m0.000./s1
• InChIKey: OHRXCQQCOVHVKH-IBCDOMLISA-N
• XLogP: 29.55
• TPSA: 228.71 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 18
• Rotatable Bonds: 8
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2046.36
LogP ≤ 5	29.55
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 3-[(4aS,5R,10bS)-9-bromo-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol;[(4aS,5R,10bS)-9-tert-butyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;(4aS,5R,10bS)-9-tert-butyl-5-thiophen-3-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;3-[(4aS,5R,10bS)-9-methyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol;3-(9-bromo-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl)phenol;(9-tert-butyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl)methanol?

The IUPAC name of 3-[(4aS,5R,10bS)-9-bromo-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol;[(4aS,5R,10bS)-9-tert-butyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;(4aS,5R,10bS)-9-tert-butyl-5-thiophen-3-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;3-[(4aS,5R,10bS)-9-methyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol;3-(9-bromo-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl)phenol;(9-tert-butyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl)methanol (CID 159997297) is 3-[(4aS,5R,10bS)-9-bromo-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol;[(4aS,5R,10bS)-9-tert-butyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;(4aS,5R,10bS)-9-tert-butyl-5-thiophen-3-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;3-[(4aS,5R,10bS)-9-methyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol;3-(9-bromo-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl)phenol;(9-tert-butyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl)methanol.

What is the SMILES notation for 3-[(4aS,5R,10bS)-9-bromo-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol;[(4aS,5R,10bS)-9-tert-butyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;(4aS,5R,10bS)-9-tert-butyl-5-thiophen-3-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;3-[(4aS,5R,10bS)-9-methyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol;3-(9-bromo-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl)phenol;(9-tert-butyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl)methanol?

The canonical SMILES for 3-[(4aS,5R,10bS)-9-bromo-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol;[(4aS,5R,10bS)-9-tert-butyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;(4aS,5R,10bS)-9-tert-butyl-5-thiophen-3-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;3-[(4aS,5R,10bS)-9-methyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol;3-(9-bromo-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl)phenol;(9-tert-butyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl)methanol is CC(C)(C)c1ccc2c(c1)C1OC(CO)CCC1C(c1ccccc1)N2.CC(C)(C)c1ccc2c(c1)[C@H]1OC(CO)CC[C@H]1[C@H](c1ccccc1)N2.CC(C)(C)c1ccc2c(c1)[C@H]1OCCC[C@H]1[C@H](c1ccsc1)N2.Cc1ccc2c(c1)[C@H]1OCCC[C@H]1[C@H](c1cccc(O)c1)N2.Oc1cccc(C2Nc3ccc(Br)cc3C3OCCCC23)c1.Oc1cccc([C@@H]2Nc3ccc(Br)cc3[C@H]3OCCC[C@H]32)c1.

What is the InChIKey of 3-[(4aS,5R,10bS)-9-bromo-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol;[(4aS,5R,10bS)-9-tert-butyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;(4aS,5R,10bS)-9-tert-butyl-5-thiophen-3-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;3-[(4aS,5R,10bS)-9-methyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol;3-(9-bromo-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl)phenol;(9-tert-butyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl)methanol?

The InChIKey is OHRXCQQCOVHVKH-IBCDOMLISA-N. The full InChI is InChI=1S/2C23H29NO2.C20H25NOS.C19H21NO2.2C18H18BrNO2/c2*1-23(2,3)16-9-12-20-19(13-16)22-18(11-10-17(14-25)26-22)21(24-20)15-7-5-4-6-8-15;1-20(2,3)14-6-7-17-16(11-14)19-15(5-4-9-22-19)18(21-17)13-8-10-23-12-13;1-12-7-8-17-16(10-12)19-15(6-3-9-22-19)18(20-17)13-4-2-5-14(21)11-13;2*19-12-6-7-16-15(10-12)18-14(5-2-8-22-18)17(20-16)11-3-1-4-13(21)9-11/h2*4-9,12-13,17-18,21-22,24-25H,10-11,14H2,1-3H3;6-8,10-12,15,18-19,21H,4-5,9H2,1-3H3;2,4-5,7-8,10-11,15,18-21H,3,6,9H2,1H3;2*1,3-4,6-7,9-10,14,17-18,20-21H,2,5,8H2/t17?,18-,21-,22-;;2*15-,18-,19-;14-,17-,18-;/m0.000./s1.

What are the key properties of 3-[(4aS,5R,10bS)-9-bromo-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol;[(4aS,5R,10bS)-9-tert-butyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;(4aS,5R,10bS)-9-tert-butyl-5-thiophen-3-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;3-[(4aS,5R,10bS)-9-methyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol;3-(9-bromo-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl)phenol;(9-tert-butyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl)methanol?

3-[(4aS,5R,10bS)-9-bromo-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol;[(4aS,5R,10bS)-9-tert-butyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;(4aS,5R,10bS)-9-tert-butyl-5-thiophen-3-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;3-[(4aS,5R,10bS)-9-methyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol;3-(9-bromo-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl)phenol;(9-tert-butyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl)methanol has a molecular weight of 2046.36 g/mol, XLogP of 29.55, 8 rotatable bonds, 11 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4aS,5R,10bS)-9-bromo-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol;[(4aS,5R,10bS)-9-tert-butyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;(4aS,5R,10bS)-9-tert-butyl-5-thiophen-3-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;3-[(4aS,5R,10bS)-9-methyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol;3-(9-bromo-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl)phenol;(9-tert-butyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl)methanol is sourced from PubChem (CID 159997297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).