[(4aS,5S,10bR)-9-tert-butyl-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-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

C98H112BrN5O14S — CID 161962306

About [(4aS,5S,10bR)-9-tert-butyl-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-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

[(4aS,5S,10bR)-9-tert-butyl-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-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 161962306) has the molecular formula C98H112BrN5O14S and a molecular weight of 1695.90 g/mol. Its IUPAC name is [(4aS,5S,10bR)-9-tert-butyl-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-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: [(4aS,5S,10bR)-9-tert-butyl-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-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: 161962306
• Molecular Formula: C98H112BrN5O14S
• Molecular Weight: 1695.90 g/mol
• Exact Mass: 1694.71
• IUPAC Name: [(4aS,5S,10bR)-9-tert-butyl-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-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: CC1=CC2=C(C=C1)N[C@H]([C@H]3[C@@H]2OCCO3)C4=CC(=CC=C4)O.CC(C)(C)C1=CC2=C(C=C1)N[C@H]([C@H]3[C@@H]2OCCO3)C4=CSC=C4.CC(C)(C)C1=CC2=C(C=C1)N[C@H]([C@H]3[C@@H]2OC(CO3)CO)C4=CC=CC=C4.CC(C)(C)C1=CC2=C(C=C1)NC(C3C2OC(CO3)CO)C4=CC=CC=C4.C1COC2C(O1)C(NC3=C2C=C(C=C3)Br)C4=CC(=CC=C4)O
• InChI: InChI=1S/2C22H27NO3.C19H23NO2S.C18H19NO3.C17H16BrNO3/c2*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;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/h2*4-11,16,19-21,23-24H,12-13H2,1-3H3;4-6,9-11,16-18,20H,7-8H2,1-3H3;2-6,9-10,16-20H,7-8H2,1H3;1-5,8-9,15-17,19-20H,6-7H2/t16?,19-,20+,21-;;2*16-,17+,18-;/m0.00./s1
• InChIKey: YNGSEGBVKGPDKD-NGVRWIQISA-N
• XLogP: —
• TPSA: 262.00 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 20
• Rotatable Bonds: 10
• Heavy Atoms: 119
• Complexity: 1680

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1695.90
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of [(4aS,5S,10bR)-9-tert-butyl-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-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 [(4aS,5S,10bR)-9-tert-butyl-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-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 161962306) is [(4aS,5S,10bR)-9-tert-butyl-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-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 [(4aS,5S,10bR)-9-tert-butyl-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-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 [(4aS,5S,10bR)-9-tert-butyl-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-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 CC1=CC2=C(C=C1)N[C@H]([C@H]3[C@@H]2OCCO3)C4=CC(=CC=C4)O.CC(C)(C)C1=CC2=C(C=C1)N[C@H]([C@H]3[C@@H]2OCCO3)C4=CSC=C4.CC(C)(C)C1=CC2=C(C=C1)N[C@H]([C@H]3[C@@H]2OC(CO3)CO)C4=CC=CC=C4.CC(C)(C)C1=CC2=C(C=C1)NC(C3C2OC(CO3)CO)C4=CC=CC=C4.C1COC2C(O1)C(NC3=C2C=C(C=C3)Br)C4=CC(=CC=C4)O.

What is the InChIKey of [(4aS,5S,10bR)-9-tert-butyl-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-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 YNGSEGBVKGPDKD-NGVRWIQISA-N. The full InChI is InChI=1S/2C22H27NO3.C19H23NO2S.C18H19NO3.C17H16BrNO3/c2*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;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/h2*4-11,16,19-21,23-24H,12-13H2,1-3H3;4-6,9-11,16-18,20H,7-8H2,1-3H3;2-6,9-10,16-20H,7-8H2,1H3;1-5,8-9,15-17,19-20H,6-7H2/t16?,19-,20+,21-;;2*16-,17+,18-;/m0.00./s1.

What are the key properties of [(4aS,5S,10bR)-9-tert-butyl-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-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?

[(4aS,5S,10bR)-9-tert-butyl-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-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 1695.90 g/mol, XLogP of not available, 10 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(4aS,5S,10bR)-9-tert-butyl-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-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 161962306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).