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

C117H133F3N6O15S2 — CID 158543308

About (4aS,5S,10bR)-9-tert-butyl-5-thiophen-3-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;(4aS,5S,10bR)-5-phenyl-9-(trifluoromethyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;5-(9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl)benzene-1,3-diol;3-(9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl)phenol;9-tert-butyl-5-thiophen-2-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;9-ethyl-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline

(4aS,5S,10bR)-9-tert-butyl-5-thiophen-3-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;(4aS,5S,10bR)-5-phenyl-9-(trifluoromethyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;5-(9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl)benzene-1,3-diol;3-(9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl)phenol;9-tert-butyl-5-thiophen-2-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;9-ethyl-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline (PubChem CID 158543308) has the molecular formula C117H133F3N6O15S2 and a molecular weight of 1984.51 g/mol. Its IUPAC name is (4aS,5S,10bR)-9-tert-butyl-5-thiophen-3-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;(4aS,5S,10bR)-5-phenyl-9-(trifluoromethyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;5-(9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl)benzene-1,3-diol;3-(9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl)phenol;9-tert-butyl-5-thiophen-2-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;9-ethyl-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline.

Molecular Properties

• Compound Name: (4aS,5S,10bR)-9-tert-butyl-5-thiophen-3-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;(4aS,5S,10bR)-5-phenyl-9-(trifluoromethyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;5-(9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl)benzene-1,3-diol;3-(9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl)phenol;9-tert-butyl-5-thiophen-2-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;9-ethyl-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline
• PubChem CID: 158543308
• Molecular Formula: C117H133F3N6O15S2
• Molecular Weight: 1984.51 g/mol
• Exact Mass: 1982.92
• IUPAC Name: (4aS,5S,10bR)-9-tert-butyl-5-thiophen-3-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;(4aS,5S,10bR)-5-phenyl-9-(trifluoromethyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;5-(9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl)benzene-1,3-diol;3-(9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl)phenol;9-tert-butyl-5-thiophen-2-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;9-ethyl-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline
• SMILES: CC(C)(C)c1ccc2c(c1)C1OCCOC1C(c1cc(O)cc(O)c1)N2.CC(C)(C)c1ccc2c(c1)C1OCCOC1C(c1cccc(O)c1)N2.CC(C)(C)c1ccc2c(c1)C1OCCOC1C(c1cccs1)N2.CC(C)(C)c1ccc2c(c1)[C@H]1OCCO[C@H]1[C@H](c1ccsc1)N2.CCc1ccc2c(c1)C1OCCOC1C(c1ccccc1)N2.FC(F)(F)c1ccc2c(c1)[C@H]1OCCO[C@H]1[C@H](c1ccccc1)N2
• InChI: InChI=1S/C21H25NO4.C21H25NO3.2C19H23NO2S.C19H21NO2.C18H16F3NO2/c1-21(2,3)13-4-5-17-16(10-13)19-20(26-7-6-25-19)18(22-17)12-8-14(23)11-15(24)9-12;1-21(2,3)14-7-8-17-16(12-14)19-20(25-10-9-24-19)18(22-17)13-5-4-6-15(23)11-13;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;1-19(2,3)12-6-7-14-13(11-12)17-18(22-9-8-21-17)16(20-14)15-5-4-10-23-15;1-2-13-8-9-16-15(12-13)18-19(22-11-10-21-18)17(20-16)14-6-4-3-5-7-14;19-18(20,21)12-6-7-14-13(10-12)16-17(24-9-8-23-16)15(22-14)11-4-2-1-3-5-11/h4-5,8-11,18-20,22-24H,6-7H2,1-3H3;4-8,11-12,18-20,22-23H,9-10H2,1-3H3;4-6,9-11,16-18,20H,7-8H2,1-3H3;4-7,10-11,16-18,20H,8-9H2,1-3H3;3-9,12,17-20H,2,10-11H2,1H3;1-7,10,15-17,22H,8-9H2/t;;16-,17+,18-;;;15-,16+,17-/m..0..0/s1
• InChIKey: HOUIFZXWGFXIOR-FWQAKLQYSA-N
• XLogP: 25.87
• TPSA: 243.63 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 23
• Rotatable Bonds: 7
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1984.51
LogP ≤ 5	25.87
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of (4aS,5S,10bR)-9-tert-butyl-5-thiophen-3-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;(4aS,5S,10bR)-5-phenyl-9-(trifluoromethyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;5-(9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl)benzene-1,3-diol;3-(9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl)phenol;9-tert-butyl-5-thiophen-2-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;9-ethyl-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline?

The IUPAC name of (4aS,5S,10bR)-9-tert-butyl-5-thiophen-3-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;(4aS,5S,10bR)-5-phenyl-9-(trifluoromethyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;5-(9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl)benzene-1,3-diol;3-(9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl)phenol;9-tert-butyl-5-thiophen-2-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;9-ethyl-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline (CID 158543308) is (4aS,5S,10bR)-9-tert-butyl-5-thiophen-3-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;(4aS,5S,10bR)-5-phenyl-9-(trifluoromethyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;5-(9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl)benzene-1,3-diol;3-(9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl)phenol;9-tert-butyl-5-thiophen-2-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;9-ethyl-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline.

What is the SMILES notation for (4aS,5S,10bR)-9-tert-butyl-5-thiophen-3-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;(4aS,5S,10bR)-5-phenyl-9-(trifluoromethyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;5-(9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl)benzene-1,3-diol;3-(9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl)phenol;9-tert-butyl-5-thiophen-2-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;9-ethyl-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline?

The canonical SMILES for (4aS,5S,10bR)-9-tert-butyl-5-thiophen-3-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;(4aS,5S,10bR)-5-phenyl-9-(trifluoromethyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;5-(9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl)benzene-1,3-diol;3-(9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl)phenol;9-tert-butyl-5-thiophen-2-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;9-ethyl-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline is CC(C)(C)c1ccc2c(c1)C1OCCOC1C(c1cc(O)cc(O)c1)N2.CC(C)(C)c1ccc2c(c1)C1OCCOC1C(c1cccc(O)c1)N2.CC(C)(C)c1ccc2c(c1)C1OCCOC1C(c1cccs1)N2.CC(C)(C)c1ccc2c(c1)[C@H]1OCCO[C@H]1[C@H](c1ccsc1)N2.CCc1ccc2c(c1)C1OCCOC1C(c1ccccc1)N2.FC(F)(F)c1ccc2c(c1)[C@H]1OCCO[C@H]1[C@H](c1ccccc1)N2.

What is the InChIKey of (4aS,5S,10bR)-9-tert-butyl-5-thiophen-3-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;(4aS,5S,10bR)-5-phenyl-9-(trifluoromethyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;5-(9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl)benzene-1,3-diol;3-(9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl)phenol;9-tert-butyl-5-thiophen-2-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;9-ethyl-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline?

The InChIKey is HOUIFZXWGFXIOR-FWQAKLQYSA-N. The full InChI is InChI=1S/C21H25NO4.C21H25NO3.2C19H23NO2S.C19H21NO2.C18H16F3NO2/c1-21(2,3)13-4-5-17-16(10-13)19-20(26-7-6-25-19)18(22-17)12-8-14(23)11-15(24)9-12;1-21(2,3)14-7-8-17-16(12-14)19-20(25-10-9-24-19)18(22-17)13-5-4-6-15(23)11-13;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;1-19(2,3)12-6-7-14-13(11-12)17-18(22-9-8-21-17)16(20-14)15-5-4-10-23-15;1-2-13-8-9-16-15(12-13)18-19(22-11-10-21-18)17(20-16)14-6-4-3-5-7-14;19-18(20,21)12-6-7-14-13(10-12)16-17(24-9-8-23-16)15(22-14)11-4-2-1-3-5-11/h4-5,8-11,18-20,22-24H,6-7H2,1-3H3;4-8,11-12,18-20,22-23H,9-10H2,1-3H3;4-6,9-11,16-18,20H,7-8H2,1-3H3;4-7,10-11,16-18,20H,8-9H2,1-3H3;3-9,12,17-20H,2,10-11H2,1H3;1-7,10,15-17,22H,8-9H2/t;;16-,17+,18-;;;15-,16+,17-/m..0..0/s1.

What are the key properties of (4aS,5S,10bR)-9-tert-butyl-5-thiophen-3-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;(4aS,5S,10bR)-5-phenyl-9-(trifluoromethyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;5-(9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl)benzene-1,3-diol;3-(9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl)phenol;9-tert-butyl-5-thiophen-2-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;9-ethyl-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline?

(4aS,5S,10bR)-9-tert-butyl-5-thiophen-3-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;(4aS,5S,10bR)-5-phenyl-9-(trifluoromethyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;5-(9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl)benzene-1,3-diol;3-(9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl)phenol;9-tert-butyl-5-thiophen-2-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;9-ethyl-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline has a molecular weight of 1984.51 g/mol, XLogP of 25.87, 7 rotatable bonds, 9 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,5S,10bR)-9-tert-butyl-5-thiophen-3-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;(4aS,5S,10bR)-5-phenyl-9-(trifluoromethyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;5-(9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl)benzene-1,3-diol;3-(9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl)phenol;9-tert-butyl-5-thiophen-2-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;9-ethyl-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline is sourced from PubChem (CID 158543308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).