(4R)-8-tert-butyl-4-thiophen-3-yl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline;[(5R)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol

C39H43F3N2O3S — CID 143069923

IUPAC(4R)-8-tert-butyl-4-thiophen-3-yl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline;[(5R)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol
SMILESCC(C)(C)c1ccc2c(c1)C1OCCC1[C@H](c1ccsc1)N2.OCC1CCC2C(O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1
InChIInChI=1S/C20H20F3NO2.C19H23NOS/c21-20(22,23)13-6-9-17-16(10-13)19-15(8-7-14(11-25)26-19)18(24-17)12-4-2-1-3-5-12;1-19(2,3)13-4-5-16-15(10-13)18-14(6-8-21-18)17(20-16)12-7-9-22-11-12/h1-6,9-10,14-15,18-19,24-25H,7-8,11H2;4-5,7,9-11,14,17-18,20H,6,8H2,1-3H3/t14?,15?,18-,19?;14?,17-,18?/m00/s1
InChIKeyJSWATKOWVGWDQB-BKDNDOQJSA-N
MW676.85 g/mol
LogP9.99
Rot. Bonds3

About (4R)-8-tert-butyl-4-thiophen-3-yl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline;[(5R)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol

(4R)-8-tert-butyl-4-thiophen-3-yl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline;[(5R)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol (PubChem CID 143069923) has the molecular formula C39H43F3N2O3S and a molecular weight of 676.85 g/mol. Its IUPAC name is (4R)-8-tert-butyl-4-thiophen-3-yl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline;[(5R)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol.

Molecular Properties

Compound Name(4R)-8-tert-butyl-4-thiophen-3-yl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline;[(5R)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol
PubChem CID143069923
Molecular FormulaC39H43F3N2O3S
Molecular Weight676.85 g/mol
Exact Mass676.29
IUPAC Name(4R)-8-tert-butyl-4-thiophen-3-yl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline;[(5R)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol
SMILESCC(C)(C)c1ccc2c(c1)C1OCCC1[C@H](c1ccsc1)N2.OCC1CCC2C(O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1
InChIInChI=1S/C20H20F3NO2.C19H23NOS/c21-20(22,23)13-6-9-17-16(10-13)19-15(8-7-14(11-25)26-19)18(24-17)12-4-2-1-3-5-12;1-19(2,3)13-4-5-16-15(10-13)18-14(6-8-21-18)17(20-16)12-7-9-22-11-12/h1-6,9-10,14-15,18-19,24-25H,7-8,11H2;4-5,7,9-11,14,17-18,20H,6,8H2,1-3H3/t14?,15?,18-,19?;14?,17-,18?/m00/s1
InChIKeyJSWATKOWVGWDQB-BKDNDOQJSA-N
XLogP9.99
TPSA62.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.85
LogP ≤ 59.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (4R)-8-tert-butyl-4-thiophen-3-yl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline;[(5R)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-8-tert-butyl-4-thiophen-3-yl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline;[(5R)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol?
The IUPAC name of (4R)-8-tert-butyl-4-thiophen-3-yl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline;[(5R)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol (CID 143069923) is (4R)-8-tert-butyl-4-thiophen-3-yl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline;[(5R)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol.
What is the SMILES notation for (4R)-8-tert-butyl-4-thiophen-3-yl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline;[(5R)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol?
The canonical SMILES for (4R)-8-tert-butyl-4-thiophen-3-yl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline;[(5R)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol is CC(C)(C)c1ccc2c(c1)C1OCCC1[C@H](c1ccsc1)N2.OCC1CCC2C(O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1.
What is the InChIKey of (4R)-8-tert-butyl-4-thiophen-3-yl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline;[(5R)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol?
The InChIKey is JSWATKOWVGWDQB-BKDNDOQJSA-N. The full InChI is InChI=1S/C20H20F3NO2.C19H23NOS/c21-20(22,23)13-6-9-17-16(10-13)19-15(8-7-14(11-25)26-19)18(24-17)12-4-2-1-3-5-12;1-19(2,3)13-4-5-16-15(10-13)18-14(6-8-21-18)17(20-16)12-7-9-22-11-12/h1-6,9-10,14-15,18-19,24-25H,7-8,11H2;4-5,7,9-11,14,17-18,20H,6,8H2,1-3H3/t14?,15?,18-,19?;14?,17-,18?/m00/s1.
What are the key properties of (4R)-8-tert-butyl-4-thiophen-3-yl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline;[(5R)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol?
(4R)-8-tert-butyl-4-thiophen-3-yl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline;[(5R)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol has a molecular weight of 676.85 g/mol, XLogP of 9.99, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-8-tert-butyl-4-thiophen-3-yl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline;[(5R)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol is sourced from PubChem (CID 143069923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).