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,5S,10bR)-9-tert-butyl-5-thiophen-3-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;3-[(4aS,5S,10bR)-9-methyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol;3-(9-bromo-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl)phenol;(9-tert-butyl-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-2-yl)methanol

C117H132Br2N6O15S — CID 158745193

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,5S,10bR)-9-tert-butyl-5-thiophen-3-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;3-[(4aS,5S,10bR)-9-methyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol;3-(9-bromo-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl)phenol;(9-tert-butyl-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-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,5S,10bR)-9-tert-butyl-5-thiophen-3-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;3-[(4aS,5S,10bR)-9-methyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol;3-(9-bromo-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl)phenol;(9-tert-butyl-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-2-yl)methanol (PubChem CID 158745193) has the molecular formula C117H132Br2N6O15S and a molecular weight of 2054.24 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,5S,10bR)-9-tert-butyl-5-thiophen-3-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;3-[(4aS,5S,10bR)-9-methyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol;3-(9-bromo-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl)phenol;(9-tert-butyl-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-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,5S,10bR)-9-tert-butyl-5-thiophen-3-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;3-[(4aS,5S,10bR)-9-methyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol;3-(9-bromo-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl)phenol;(9-tert-butyl-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-2-yl)methanol
• PubChem CID: 158745193
• Molecular Formula: C117H132Br2N6O15S
• Molecular Weight: 2054.24 g/mol
• Exact Mass: 2050.78
• 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,5S,10bR)-9-tert-butyl-5-thiophen-3-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;3-[(4aS,5S,10bR)-9-methyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol;3-(9-bromo-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl)phenol;(9-tert-butyl-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-2-yl)methanol
• SMILES: CC(C)(C)c1ccc2c(c1)C1OC(CO)COC1C(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]1OCCO[C@H]1[C@H](c1ccsc1)N2.Cc1ccc2c(c1)[C@H]1OCCO[C@H]1[C@H](c1cccc(O)c1)N2.Oc1cccc(C2Nc3ccc(Br)cc3C3OCCOC23)c1.Oc1cccc([C@@H]2Nc3ccc(Br)cc3[C@H]3OCCC[C@H]32)c1
• InChI: InChI=1S/C23H29NO2.C22H27NO3.C19H23NO2S.C18H18BrNO2.C18H19NO3.C17H16BrNO3/c1-23(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;1-22(2,3)15-9-10-18-17(11-15)20-21(25-13-16(12-24)26-20)19(23-18)14-7-5-4-6-8-14;1-19(2,3)13-4-5-15-14(10-13)17-18(22-8-7-21-17)16(20-15)12-6-9-23-11-12;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;1-11-5-6-15-14(9-11)17-18(22-8-7-21-17)16(19-15)12-3-2-4-13(20)10-12;18-11-4-5-14-13(9-11)16-17(22-7-6-21-16)15(19-14)10-2-1-3-12(20)8-10/h4-9,12-13,17-18,21-22,24-25H,10-11,14H2,1-3H3;4-11,16,19-21,23-24H,12-13H2,1-3H3;4-6,9-11,16-18,20H,7-8H2,1-3H3;1,3-4,6-7,9-10,14,17-18,20-21H,2,5,8H2;2-6,9-10,16-20H,7-8H2,1H3;1-5,8-9,15-17,19-20H,6-7H2/t17?,18-,21-,22-;;16-,17+,18-;14-,17-,18-;16-,17+,18-;/m0.000./s1
• InChIKey: IMUJPJWOWRMUSA-OMPLWREMSA-N
• XLogP: 25.51
• TPSA: 265.63 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 22
• Rotatable Bonds: 8
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2054.24
LogP ≤ 5	25.51
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	22

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,5S,10bR)-9-tert-butyl-5-thiophen-3-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;3-[(4aS,5S,10bR)-9-methyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol;3-(9-bromo-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl)phenol;(9-tert-butyl-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-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,5S,10bR)-9-tert-butyl-5-thiophen-3-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;3-[(4aS,5S,10bR)-9-methyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol;3-(9-bromo-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl)phenol;(9-tert-butyl-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-2-yl)methanol (CID 158745193) 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,5S,10bR)-9-tert-butyl-5-thiophen-3-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;3-[(4aS,5S,10bR)-9-methyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol;3-(9-bromo-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl)phenol;(9-tert-butyl-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-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,5S,10bR)-9-tert-butyl-5-thiophen-3-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;3-[(4aS,5S,10bR)-9-methyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol;3-(9-bromo-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl)phenol;(9-tert-butyl-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-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,5S,10bR)-9-tert-butyl-5-thiophen-3-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;3-[(4aS,5S,10bR)-9-methyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol;3-(9-bromo-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl)phenol;(9-tert-butyl-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-2-yl)methanol is CC(C)(C)c1ccc2c(c1)C1OC(CO)COC1C(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]1OCCO[C@H]1[C@H](c1ccsc1)N2.Cc1ccc2c(c1)[C@H]1OCCO[C@H]1[C@H](c1cccc(O)c1)N2.Oc1cccc(C2Nc3ccc(Br)cc3C3OCCOC23)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,5S,10bR)-9-tert-butyl-5-thiophen-3-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;3-[(4aS,5S,10bR)-9-methyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol;3-(9-bromo-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl)phenol;(9-tert-butyl-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-2-yl)methanol?

The InChIKey is IMUJPJWOWRMUSA-OMPLWREMSA-N. The full InChI is InChI=1S/C23H29NO2.C22H27NO3.C19H23NO2S.C18H18BrNO2.C18H19NO3.C17H16BrNO3/c1-23(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;1-22(2,3)15-9-10-18-17(11-15)20-21(25-13-16(12-24)26-20)19(23-18)14-7-5-4-6-8-14;1-19(2,3)13-4-5-15-14(10-13)17-18(22-8-7-21-17)16(20-15)12-6-9-23-11-12;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;1-11-5-6-15-14(9-11)17-18(22-8-7-21-17)16(19-15)12-3-2-4-13(20)10-12;18-11-4-5-14-13(9-11)16-17(22-7-6-21-16)15(19-14)10-2-1-3-12(20)8-10/h4-9,12-13,17-18,21-22,24-25H,10-11,14H2,1-3H3;4-11,16,19-21,23-24H,12-13H2,1-3H3;4-6,9-11,16-18,20H,7-8H2,1-3H3;1,3-4,6-7,9-10,14,17-18,20-21H,2,5,8H2;2-6,9-10,16-20H,7-8H2,1H3;1-5,8-9,15-17,19-20H,6-7H2/t17?,18-,21-,22-;;16-,17+,18-;14-,17-,18-;16-,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,5S,10bR)-9-tert-butyl-5-thiophen-3-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;3-[(4aS,5S,10bR)-9-methyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol;3-(9-bromo-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl)phenol;(9-tert-butyl-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-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,5S,10bR)-9-tert-butyl-5-thiophen-3-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;3-[(4aS,5S,10bR)-9-methyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol;3-(9-bromo-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl)phenol;(9-tert-butyl-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-2-yl)methanol has a molecular weight of 2054.24 g/mol, XLogP of 25.51, 8 rotatable bonds, 11 hydrogen bond donors, and 22 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,5S,10bR)-9-tert-butyl-5-thiophen-3-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;3-[(4aS,5S,10bR)-9-methyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol;3-(9-bromo-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl)phenol;(9-tert-butyl-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-2-yl)methanol is sourced from PubChem (CID 158745193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).