(4aR,5S,10bR)-9-tert-butyl-5-(2,6-difluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;(4aS,5R,10bS)-9-methyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;bis(3-(8-tert-butyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl)phenol);9-methyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline — IUPAC name, SMILES, InChIKey & properties

Name: (4aR,5S,10bR)-9-tert-butyl-5-(2,6-difluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;(4aS,5R,10bS)-9-methyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;bis(3-(8-tert-butyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl)phenol);9-methyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (4aR,5S,10bR)-9-tert-butyl-5-(2,6-difluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;(4aS,5R,10bS)-9-methyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;bis(3-(8-tert-butyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl)phenol);9-methyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline

(4aR,5S,10bR)-9-tert-butyl-5-(2,6-difluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;(4aS,5R,10bS)-9-methyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;bis(3-(8-tert-butyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl)phenol);9-methyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline (PubChem CID 158933687) has the molecular formula C102H117F2N5O7 and a molecular weight of 1563.08 g/mol. Its IUPAC name is (4aR,5S,10bR)-9-tert-butyl-5-(2,6-difluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;(4aS,5R,10bS)-9-methyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;bis(3-(8-tert-butyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl)phenol);9-methyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline.

Molecular Properties

Compound Name	(4aR,5S,10bR)-9-tert-butyl-5-(2,6-difluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;(4aS,5R,10bS)-9-methyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;bis(3-(8-tert-butyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl)phenol);9-methyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
PubChem CID	158933687
Molecular Formula	C102H117F2N5O7
Molecular Weight	1563.08 g/mol
Exact Mass	1561.89
IUPAC Name	(4aR,5S,10bR)-9-tert-butyl-5-(2,6-difluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;(4aS,5R,10bS)-9-methyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;bis(3-(8-tert-butyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl)phenol);9-methyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
SMILES	CC(C)(C)c1ccc2c(c1)C1OCCC1C(c1cccc(O)c1)N2.CC(C)(C)c1ccc2c(c1)C1OCCC1C(c1cccc(O)c1)N2.CC(C)(C)c1ccc2c(c1)[C@@H]1OCCC[C@@H]1[C@@H](c1c(F)cccc1F)N2.Cc1ccc2c(c1)C1OCCCC1C(c1ccccc1)N2.Cc1ccc2c(c1)[C@H]1OCCC[C@H]1[C@H](c1ccccc1)N2
InChI	InChI=1S/C22H25F2NO.2C21H25NO2.2C19H21NO/c1-22(2,3)13-9-10-18-15(12-13)21-14(6-5-11-26-21)20(25-18)19-16(23)7-4-8-17(19)24;21-21(2,3)14-7-8-18-17(12-14)20-16(9-10-24-20)19(22-18)13-5-4-6-15(23)11-13;21-13-9-10-17-16(12-13)19-15(8-5-11-21-19)18(20-17)14-6-3-2-4-7-14/h4,7-10,12,14,20-21,25H,5-6,11H2,1-3H3;24-8,11-12,16,19-20,22-23H,9-10H2,1-3H3;22-4,6-7,9-10,12,15,18-20H,5,8,11H2,1H3/t14-,20+,21-;;;15-,18-,19-;/m1..0./s1
InChIKey	JJJPPIORBRANQO-URCHWISDSA-N
XLogP	25.02
TPSA	146.76 Å²
H-Bond Donors	7
H-Bond Acceptors	12
Rotatable Bonds	5
Heavy Atoms	116
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1563.08
LogP ≤ 5	25.02
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Analyze (4aR,5S,10bR)-9-tert-butyl-5-(2,6-difluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;(4aS,5R,10bS)-9-methyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;bis(3-(8-tert-butyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl)phenol);9-methyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,5S,10bR)-9-tert-butyl-5-(2,6-difluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;(4aS,5R,10bS)-9-methyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;bis(3-(8-tert-butyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl)phenol);9-methyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?

The IUPAC name of (4aR,5S,10bR)-9-tert-butyl-5-(2,6-difluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;(4aS,5R,10bS)-9-methyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;bis(3-(8-tert-butyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl)phenol);9-methyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline (CID 158933687) is (4aR,5S,10bR)-9-tert-butyl-5-(2,6-difluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;(4aS,5R,10bS)-9-methyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;bis(3-(8-tert-butyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl)phenol);9-methyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline.

What is the SMILES notation for (4aR,5S,10bR)-9-tert-butyl-5-(2,6-difluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;(4aS,5R,10bS)-9-methyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;bis(3-(8-tert-butyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl)phenol);9-methyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?

The canonical SMILES for (4aR,5S,10bR)-9-tert-butyl-5-(2,6-difluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;(4aS,5R,10bS)-9-methyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;bis(3-(8-tert-butyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl)phenol);9-methyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline is CC(C)(C)c1ccc2c(c1)C1OCCC1C(c1cccc(O)c1)N2.CC(C)(C)c1ccc2c(c1)C1OCCC1C(c1cccc(O)c1)N2.CC(C)(C)c1ccc2c(c1)[C@@H]1OCCC[C@@H]1[C@@H](c1c(F)cccc1F)N2.Cc1ccc2c(c1)C1OCCCC1C(c1ccccc1)N2.Cc1ccc2c(c1)[C@H]1OCCC[C@H]1[C@H](c1ccccc1)N2.

What is the InChIKey of (4aR,5S,10bR)-9-tert-butyl-5-(2,6-difluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;(4aS,5R,10bS)-9-methyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;bis(3-(8-tert-butyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl)phenol);9-methyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?

The InChIKey is JJJPPIORBRANQO-URCHWISDSA-N. The full InChI is InChI=1S/C22H25F2NO.2C21H25NO2.2C19H21NO/c1-22(2,3)13-9-10-18-15(12-13)21-14(6-5-11-26-21)20(25-18)19-16(23)7-4-8-17(19)24;2*1-21(2,3)14-7-8-18-17(12-14)20-16(9-10-24-20)19(22-18)13-5-4-6-15(23)11-13;2*1-13-9-10-17-16(12-13)19-15(8-5-11-21-19)18(20-17)14-6-3-2-4-7-14/h4,7-10,12,14,20-21,25H,5-6,11H2,1-3H3;2*4-8,11-12,16,19-20,22-23H,9-10H2,1-3H3;2*2-4,6-7,9-10,12,15,18-20H,5,8,11H2,1H3/t14-,20+,21-;;;15-,18-,19-;/m1..0./s1.

What are the key properties of (4aR,5S,10bR)-9-tert-butyl-5-(2,6-difluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;(4aS,5R,10bS)-9-methyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;bis(3-(8-tert-butyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl)phenol);9-methyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?

Where does this data come from?

All data for (4aR,5S,10bR)-9-tert-butyl-5-(2,6-difluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;(4aS,5R,10bS)-9-methyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;bis(3-(8-tert-butyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl)phenol);9-methyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline is sourced from PubChem (CID 158933687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).