[(2S,4aR,5S,10bR)-9-tert-butyl-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol

C23H28FNO2 — CID 58956389

IUPAC[(2S,4aR,5S,10bR)-9-tert-butyl-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol
SMILESCC(C)(C)c1ccc2c(c1)[C@@H]1O[C@H](CO)CC[C@@H]1[C@@H](c1ccc(F)cc1)N2
InChIInChI=1S/C23H28FNO2/c1-23(2,3)15-6-11-20-19(12-15)22-18(10-9-17(13-26)27-22)21(25-20)14-4-7-16(24)8-5-14/h4-8,11-12,17-18,21-22,25-26H,9-10,13H2,1-3H3/t17-,18+,21+,22+/m0/s1
InChIKeyWYBGWNIJDFEFFR-XHIHJMKYSA-N
MW369.48 g/mol
LogP5.12
Rot. Bonds2

About [(2S,4aR,5S,10bR)-9-tert-butyl-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol

[(2S,4aR,5S,10bR)-9-tert-butyl-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol (PubChem CID 58956389) has the molecular formula C23H28FNO2 and a molecular weight of 369.48 g/mol. Its IUPAC name is [(2S,4aR,5S,10bR)-9-tert-butyl-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol.

Molecular Properties

Compound Name[(2S,4aR,5S,10bR)-9-tert-butyl-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol
PubChem CID58956389
Molecular FormulaC23H28FNO2
Molecular Weight369.48 g/mol
Exact Mass369.21
IUPAC Name[(2S,4aR,5S,10bR)-9-tert-butyl-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol
SMILESCC(C)(C)c1ccc2c(c1)[C@@H]1O[C@H](CO)CC[C@@H]1[C@@H](c1ccc(F)cc1)N2
InChIInChI=1S/C23H28FNO2/c1-23(2,3)15-6-11-20-19(12-15)22-18(10-9-17(13-26)27-22)21(25-20)14-4-7-16(24)8-5-14/h4-8,11-12,17-18,21-22,25-26H,9-10,13H2,1-3H3/t17-,18+,21+,22+/m0/s1
InChIKeyWYBGWNIJDFEFFR-XHIHJMKYSA-N
XLogP5.12
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.48
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [(2S,4aR,5S,10bR)-9-tert-butyl-5-(4-fluorophenyl)-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 [(2S,4aR,5S,10bR)-9-tert-butyl-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol?
The IUPAC name of [(2S,4aR,5S,10bR)-9-tert-butyl-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol (CID 58956389) is [(2S,4aR,5S,10bR)-9-tert-butyl-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol.
What is the SMILES notation for [(2S,4aR,5S,10bR)-9-tert-butyl-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol?
The canonical SMILES for [(2S,4aR,5S,10bR)-9-tert-butyl-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol is CC(C)(C)c1ccc2c(c1)[C@@H]1O[C@H](CO)CC[C@@H]1[C@@H](c1ccc(F)cc1)N2.
What is the InChIKey of [(2S,4aR,5S,10bR)-9-tert-butyl-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol?
The InChIKey is WYBGWNIJDFEFFR-XHIHJMKYSA-N. The full InChI is InChI=1S/C23H28FNO2/c1-23(2,3)15-6-11-20-19(12-15)22-18(10-9-17(13-26)27-22)21(25-20)14-4-7-16(24)8-5-14/h4-8,11-12,17-18,21-22,25-26H,9-10,13H2,1-3H3/t17-,18+,21+,22+/m0/s1.
What are the key properties of [(2S,4aR,5S,10bR)-9-tert-butyl-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol?
[(2S,4aR,5S,10bR)-9-tert-butyl-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol has a molecular weight of 369.48 g/mol, XLogP of 5.12, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4aR,5S,10bR)-9-tert-butyl-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol is sourced from PubChem (CID 58956389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).