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

C115H129F3N6O13S2 — CID 158771082

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

3-[(4aS,5S,10bR)-9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol;(4aS,5R,10bR)-9-tert-butyl-5-thiophen-2-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;(4aS,5S,10bR)-9-ethyl-5-phenyl-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;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 158771082) has the molecular formula C115H129F3N6O13S2 and a molecular weight of 1924.45 g/mol. Its IUPAC name is 3-[(4aS,5S,10bR)-9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol;(4aS,5R,10bR)-9-tert-butyl-5-thiophen-2-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;(4aS,5S,10bR)-9-ethyl-5-phenyl-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;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: 3-[(4aS,5S,10bR)-9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol;(4aS,5R,10bR)-9-tert-butyl-5-thiophen-2-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;(4aS,5S,10bR)-9-ethyl-5-phenyl-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;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: 158771082
• Molecular Formula: C115H129F3N6O13S2
• Molecular Weight: 1924.45 g/mol
• Exact Mass: 1922.90
• IUPAC Name: 3-[(4aS,5S,10bR)-9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol;(4aS,5R,10bR)-9-tert-butyl-5-thiophen-2-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;(4aS,5S,10bR)-9-ethyl-5-phenyl-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;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(c1cccs1)N2.CC(C)(C)c1ccc2c(c1)[C@H]1OCCO[C@H]1[C@H](c1cccc(O)c1)N2.CC(C)(C)c1ccc2c(c1)[C@H]1OCCO[C@H]1[C@H](c1cccs1)N2.CCc1ccc2c(c1)C1OCCOC1C(c1ccccc1)N2.CCc1ccc2c(c1)[C@H]1OCCO[C@H]1[C@H](c1ccccc1)N2.FC(F)(F)c1ccc2c(c1)[C@H]1OCCO[C@H]1[C@H](c1ccccc1)N2
• InChI: InChI=1S/C21H25NO3.2C19H23NO2S.2C19H21NO2.C18H16F3NO2/c1-21(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;2*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;2*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/h4-8,11-12,18-20,22-23H,9-10H2,1-3H3;2*4-7,10-11,16-18,20H,8-9H2,1-3H3;2*3-9,12,17-20H,2,10-11H2,1H3;1-7,10,15-17,22H,8-9H2/t18-,19+,20-;16-,17+,18-;;17-,18+,19-;;15-,16+,17-/m00.0.0/s1
• InChIKey: IPWIKOGPOMIFNP-MDVBJFINSA-N
• XLogP: 25.72
• TPSA: 203.17 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 21
• Rotatable Bonds: 8
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1924.45
LogP ≤ 5	25.72
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 3-[(4aS,5S,10bR)-9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol;(4aS,5R,10bR)-9-tert-butyl-5-thiophen-2-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;(4aS,5S,10bR)-9-ethyl-5-phenyl-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;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 3-[(4aS,5S,10bR)-9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol;(4aS,5R,10bR)-9-tert-butyl-5-thiophen-2-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;(4aS,5S,10bR)-9-ethyl-5-phenyl-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;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 158771082) is 3-[(4aS,5S,10bR)-9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol;(4aS,5R,10bR)-9-tert-butyl-5-thiophen-2-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;(4aS,5S,10bR)-9-ethyl-5-phenyl-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;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 3-[(4aS,5S,10bR)-9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol;(4aS,5R,10bR)-9-tert-butyl-5-thiophen-2-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;(4aS,5S,10bR)-9-ethyl-5-phenyl-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;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 3-[(4aS,5S,10bR)-9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol;(4aS,5R,10bR)-9-tert-butyl-5-thiophen-2-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;(4aS,5S,10bR)-9-ethyl-5-phenyl-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;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(c1cccs1)N2.CC(C)(C)c1ccc2c(c1)[C@H]1OCCO[C@H]1[C@H](c1cccc(O)c1)N2.CC(C)(C)c1ccc2c(c1)[C@H]1OCCO[C@H]1[C@H](c1cccs1)N2.CCc1ccc2c(c1)C1OCCOC1C(c1ccccc1)N2.CCc1ccc2c(c1)[C@H]1OCCO[C@H]1[C@H](c1ccccc1)N2.FC(F)(F)c1ccc2c(c1)[C@H]1OCCO[C@H]1[C@H](c1ccccc1)N2.

What is the InChIKey of 3-[(4aS,5S,10bR)-9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol;(4aS,5R,10bR)-9-tert-butyl-5-thiophen-2-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;(4aS,5S,10bR)-9-ethyl-5-phenyl-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;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 IPWIKOGPOMIFNP-MDVBJFINSA-N. The full InChI is InChI=1S/C21H25NO3.2C19H23NO2S.2C19H21NO2.C18H16F3NO2/c1-21(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;2*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;2*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/h4-8,11-12,18-20,22-23H,9-10H2,1-3H3;2*4-7,10-11,16-18,20H,8-9H2,1-3H3;2*3-9,12,17-20H,2,10-11H2,1H3;1-7,10,15-17,22H,8-9H2/t18-,19+,20-;16-,17+,18-;;17-,18+,19-;;15-,16+,17-/m00.0.0/s1.

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

3-[(4aS,5S,10bR)-9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol;(4aS,5R,10bR)-9-tert-butyl-5-thiophen-2-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;(4aS,5S,10bR)-9-ethyl-5-phenyl-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;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 1924.45 g/mol, XLogP of 25.72, 8 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4aS,5S,10bR)-9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol;(4aS,5R,10bR)-9-tert-butyl-5-thiophen-2-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;(4aS,5S,10bR)-9-ethyl-5-phenyl-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;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 158771082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).