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

C120H135F3N6O17 — CID 157256123

IUPAC3-[(4aS,5S,10bR)-9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol;(4aS,5S,10bR)-9-tert-butyl-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;3-[(4aS,5S,10bR)-9-ethyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol;3-[(4aS,5S,10bR)-9-propan-2-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol;4-(9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl)phenol;3-[9-(trifluoromethyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol
SMILESCC(C)(C)c1ccc2c(c1)C1OCCOC1C(c1ccc(O)cc1)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](c1ccccc1)N2.CC(C)c1ccc2c(c1)[C@H]1OCCO[C@H]1[C@H](c1cccc(O)c1)N2.CCc1ccc2c(c1)[C@H]1OCCO[C@H]1[C@H](c1cccc(O)c1)N2.Oc1cccc(C2Nc3ccc(C(F)(F)F)cc3C3OCCOC23)c1
InChIInChI=1S/2C21H25NO3.C21H25NO2.C20H23NO3.C19H21NO3.C18H16F3NO3/c1-21(2,3)14-6-9-17-16(12-14)19-20(25-11-10-24-19)18(22-17)13-4-7-15(23)8-5-13;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;1-21(2,3)15-9-10-17-16(13-15)19-20(24-12-11-23-19)18(22-17)14-7-5-4-6-8-14;1-12(2)13-6-7-17-16(11-13)19-20(24-9-8-23-19)18(21-17)14-4-3-5-15(22)10-14;1-2-12-6-7-16-15(10-12)18-19(23-9-8-22-18)17(20-16)13-4-3-5-14(21)11-13;19-18(20,21)11-4-5-14-13(9-11)16-17(25-7-6-24-16)15(22-14)10-2-1-3-12(23)8-10/h4-9,12,18-20,22-23H,10-11H2,1-3H3;4-8,11-12,18-20,22-23H,9-10H2,1-3H3;4-10,13,18-20,22H,11-12H2,1-3H3;3-7,10-12,18-22H,8-9H2,1-2H3;3-7,10-11,17-21H,2,8-9H2,1H3;1-5,8-9,15-17,22-23H,6-7H2/t;3*18-,19+,20-;17-,18+,19-;/m.0000./s1
InChIKeyAWXJMTUDBYFYIA-RCJCPWTQSA-N
MW1990.42 g/mol
LogP24.98
Rot. Bonds8

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

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,5S,10bR)-9-tert-butyl-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;3-[(4aS,5S,10bR)-9-ethyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol;3-[(4aS,5S,10bR)-9-propan-2-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol;4-(9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl)phenol;3-[9-(trifluoromethyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol (PubChem CID 157256123) has the molecular formula C120H135F3N6O17 and a molecular weight of 1990.42 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,5S,10bR)-9-tert-butyl-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;3-[(4aS,5S,10bR)-9-ethyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol;3-[(4aS,5S,10bR)-9-propan-2-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol;4-(9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl)phenol;3-[9-(trifluoromethyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol.

Molecular Properties

Compound Name3-[(4aS,5S,10bR)-9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol;(4aS,5S,10bR)-9-tert-butyl-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;3-[(4aS,5S,10bR)-9-ethyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol;3-[(4aS,5S,10bR)-9-propan-2-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol;4-(9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl)phenol;3-[9-(trifluoromethyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol
PubChem CID157256123
Molecular FormulaC120H135F3N6O17
Molecular Weight1990.42 g/mol
Exact Mass1988.98
IUPAC Name3-[(4aS,5S,10bR)-9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol;(4aS,5S,10bR)-9-tert-butyl-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;3-[(4aS,5S,10bR)-9-ethyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol;3-[(4aS,5S,10bR)-9-propan-2-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol;4-(9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl)phenol;3-[9-(trifluoromethyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol
SMILESCC(C)(C)c1ccc2c(c1)C1OCCOC1C(c1ccc(O)cc1)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](c1ccccc1)N2.CC(C)c1ccc2c(c1)[C@H]1OCCO[C@H]1[C@H](c1cccc(O)c1)N2.CCc1ccc2c(c1)[C@H]1OCCO[C@H]1[C@H](c1cccc(O)c1)N2.Oc1cccc(C2Nc3ccc(C(F)(F)F)cc3C3OCCOC23)c1
InChIInChI=1S/2C21H25NO3.C21H25NO2.C20H23NO3.C19H21NO3.C18H16F3NO3/c1-21(2,3)14-6-9-17-16(12-14)19-20(25-11-10-24-19)18(22-17)13-4-7-15(23)8-5-13;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;1-21(2,3)15-9-10-17-16(13-15)19-20(24-12-11-23-19)18(22-17)14-7-5-4-6-8-14;1-12(2)13-6-7-17-16(11-13)19-20(24-9-8-23-19)18(21-17)14-4-3-5-15(22)10-14;1-2-12-6-7-16-15(10-12)18-19(23-9-8-22-18)17(20-16)13-4-3-5-14(21)11-13;19-18(20,21)11-4-5-14-13(9-11)16-17(25-7-6-24-16)15(22-14)10-2-1-3-12(23)8-10/h4-9,12,18-20,22-23H,10-11H2,1-3H3;4-8,11-12,18-20,22-23H,9-10H2,1-3H3;4-10,13,18-20,22H,11-12H2,1-3H3;3-7,10-12,18-22H,8-9H2,1-2H3;3-7,10-11,17-21H,2,8-9H2,1H3;1-5,8-9,15-17,22-23H,6-7H2/t;3*18-,19+,20-;17-,18+,19-;/m.0000./s1
InChIKeyAWXJMTUDBYFYIA-RCJCPWTQSA-N
XLogP24.98
TPSA284.09 Ų
H-Bond Donors11
H-Bond Acceptors23
Rotatable Bonds8
Heavy Atoms146
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001990.42
LogP ≤ 524.98
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1023

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

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Related Compounds

1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-4-(3,4-dimethoxyphenyl)piperidin-4-ol
CID 59777889
1-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-4-(3,4-dimethoxyphenyl)piperidin-4-ol
CID 70801037
[(2R,4aS,5R,10bS)-10-fluoro-9-methyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;4-[(2R,4aS,5R,10bS)-2-(hydroxymethyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol;4-[(2S,4aR,5S,10bR)-2-(hydroxymethyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol;[(2R,4aS,5R,10bS)-5-phenyl-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanamine;[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methoxy-tert-butyl-dimethylsilane;3-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-methylamino]propan-1-ol;methane
CID 157483160
N-[4-[(4aS,5S,10bR)-9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenyl]acetamide;3-[(4aR,5R,10bS)-9-ethyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol;bis(3-[(4aS,5S,10bR)-9-ethyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol);3-[2-(hydroxymethyl)-9-(trifluoromethyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol;hydrochloride
CID 157828479
6-[[(3R,4R)-4-[4-(3-cyclohexyloxypropoxy)phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine;6-[[(3R,4R)-4-[4-[(2R)-2-methoxy-3-phenoxypropoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine;4-(3-methoxypropyl)-6-[[(3R,4R)-4-[4-[3-[3-(trifluoromethyl)phenoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazine
CID 158000480
4-[(4aS,5S,10bR)-9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]-2,6-dibromophenol;4-[(4aR,5R,10bS)-9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]-2-fluorophenol;4-[(4aS,10bR)-9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]-2-fluorophenol;(4aS,5S,10bR)-9-tert-butyl-5-(3-fluoro-4-methoxyphenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;4-[(4aS,5S,10bR)-9-(trifluoromethyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]-2-fluorophenol;4-[(4aS,10bR)-9-(trifluoromethyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol;dihydrochloride
CID 158006163
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
4-[(4aS,5S,10bR)-9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol;(4aS,5S,10bR)-9-tert-butyl-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;3-[(4aS,5S,10bR)-9-(trifluoromethyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol;4-(9-tert-butyl-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]quinoline;3-[9-(trifluoromethyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol
CID 158969583
3-[(2S,3R)-6-tert-butyl-3-(3-hydroxypropyl)-1,2,3,4-tetrahydroquinolin-2-yl]phenol;3-[(2R,3R)-6-tert-butyl-3-(3-hydroxypropyl)-1,2,3,4-tetrahydroquinolin-2-yl]phenol;(2S,3R)-6-tert-butyl-2-phenyl-1,2,3,4-tetrahydroquinoline-3-carboxylic acid;[(2S)-2-hydroxy-4-[2-phenyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]butyl] pentanoate;2-[(2S,3S)-6-methyl-2-phenyl-1,2,3,4-tetrahydroquinolin-3-yl]acetic acid;3-[(2R,3S)-2-phenyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]propan-1-ol
CID 159016267
4-[6-tert-butyl-2-(3-hydroxyphenyl)-1,2,3,4-tetrahydroquinolin-3-yl]butane-1,2-diol;1-[3-[(2R,3R)-6-tert-butyl-2-phenyl-1,2,3,4-tetrahydroquinolin-3-yl]propyl]-3-[2-(dimethylamino)ethyl]urea;1-[ethyl(2-hydroxyethyl)amino]-4-[2-phenyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]butan-2-ol;3-(6-ethyl-2-phenyl-1,2,3,4-tetrahydroquinolin-3-yl)-N,N-dimethylpropan-1-amine;2-[ethyl-[2-[2-phenyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]ethyl]amino]ethanol
CID 159069860
4-[(4aS,5R,10bS)-9-tert-butyl-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]quinoline;3-[(4aS,5R,10bS)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol;4-(9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl)phenol;5-(3-methylphenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 159559007
3-[(4aS,5R,10bS)-9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol;4-[(4aS,5R,10bS)-9-tert-butyl-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]quinoline;3-[(4aS,5R,10bS)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol;4-(9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl)phenol;3-[9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol
CID 162100512

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,5S,10bR)-9-tert-butyl-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;3-[(4aS,5S,10bR)-9-ethyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol;3-[(4aS,5S,10bR)-9-propan-2-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol;4-(9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl)phenol;3-[9-(trifluoromethyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol?
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,5S,10bR)-9-tert-butyl-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;3-[(4aS,5S,10bR)-9-ethyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol;3-[(4aS,5S,10bR)-9-propan-2-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol;4-(9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl)phenol;3-[9-(trifluoromethyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol (CID 157256123) 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,5S,10bR)-9-tert-butyl-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;3-[(4aS,5S,10bR)-9-ethyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol;3-[(4aS,5S,10bR)-9-propan-2-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol;4-(9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl)phenol;3-[9-(trifluoromethyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol.
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,5S,10bR)-9-tert-butyl-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;3-[(4aS,5S,10bR)-9-ethyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol;3-[(4aS,5S,10bR)-9-propan-2-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol;4-(9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl)phenol;3-[9-(trifluoromethyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol?
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,5S,10bR)-9-tert-butyl-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;3-[(4aS,5S,10bR)-9-ethyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol;3-[(4aS,5S,10bR)-9-propan-2-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol;4-(9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl)phenol;3-[9-(trifluoromethyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol is CC(C)(C)c1ccc2c(c1)C1OCCOC1C(c1ccc(O)cc1)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](c1ccccc1)N2.CC(C)c1ccc2c(c1)[C@H]1OCCO[C@H]1[C@H](c1cccc(O)c1)N2.CCc1ccc2c(c1)[C@H]1OCCO[C@H]1[C@H](c1cccc(O)c1)N2.Oc1cccc(C2Nc3ccc(C(F)(F)F)cc3C3OCCOC23)c1.
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,5S,10bR)-9-tert-butyl-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;3-[(4aS,5S,10bR)-9-ethyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol;3-[(4aS,5S,10bR)-9-propan-2-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol;4-(9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl)phenol;3-[9-(trifluoromethyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol?
The InChIKey is AWXJMTUDBYFYIA-RCJCPWTQSA-N. The full InChI is InChI=1S/2C21H25NO3.C21H25NO2.C20H23NO3.C19H21NO3.C18H16F3NO3/c1-21(2,3)14-6-9-17-16(12-14)19-20(25-11-10-24-19)18(22-17)13-4-7-15(23)8-5-13;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;1-21(2,3)15-9-10-17-16(13-15)19-20(24-12-11-23-19)18(22-17)14-7-5-4-6-8-14;1-12(2)13-6-7-17-16(11-13)19-20(24-9-8-23-19)18(21-17)14-4-3-5-15(22)10-14;1-2-12-6-7-16-15(10-12)18-19(23-9-8-22-18)17(20-16)13-4-3-5-14(21)11-13;19-18(20,21)11-4-5-14-13(9-11)16-17(25-7-6-24-16)15(22-14)10-2-1-3-12(23)8-10/h4-9,12,18-20,22-23H,10-11H2,1-3H3;4-8,11-12,18-20,22-23H,9-10H2,1-3H3;4-10,13,18-20,22H,11-12H2,1-3H3;3-7,10-12,18-22H,8-9H2,1-2H3;3-7,10-11,17-21H,2,8-9H2,1H3;1-5,8-9,15-17,22-23H,6-7H2/t;3*18-,19+,20-;17-,18+,19-;/m.0000./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,5S,10bR)-9-tert-butyl-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;3-[(4aS,5S,10bR)-9-ethyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol;3-[(4aS,5S,10bR)-9-propan-2-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol;4-(9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl)phenol;3-[9-(trifluoromethyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol?
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,5S,10bR)-9-tert-butyl-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;3-[(4aS,5S,10bR)-9-ethyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol;3-[(4aS,5S,10bR)-9-propan-2-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol;4-(9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl)phenol;3-[9-(trifluoromethyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol has a molecular weight of 1990.42 g/mol, XLogP of 24.98, 8 rotatable bonds, 11 hydrogen bond donors, and 23 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,5S,10bR)-9-tert-butyl-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;3-[(4aS,5S,10bR)-9-ethyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol;3-[(4aS,5S,10bR)-9-propan-2-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol;4-(9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl)phenol;3-[9-(trifluoromethyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol is sourced from PubChem (CID 157256123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).