[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl ethyl carbonate

C23H24F3NO4 — CID 58956375

IUPAC[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl ethyl carbonate
SMILESCCOC(=O)OC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1
InChIInChI=1S/C23H24F3NO4/c1-2-29-22(28)30-13-16-9-10-17-20(14-6-4-3-5-7-14)27-19-11-8-15(23(24,25)26)12-18(19)21(17)31-16/h3-8,11-12,16-17,20-21,27H,2,9-10,13H2,1H3/t16-,17+,20+,21+/m1/s1
InChIKeyKHHWUABIHQOXQO-SEONNTABSA-N
MW435.44 g/mol
LogP5.88
Rot. Bonds4

About [(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl ethyl carbonate

[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl ethyl carbonate (PubChem CID 58956375) has the molecular formula C23H24F3NO4 and a molecular weight of 435.44 g/mol. Its IUPAC name is [(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl ethyl carbonate.

Molecular Properties

Compound Name[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl ethyl carbonate
PubChem CID58956375
Molecular FormulaC23H24F3NO4
Molecular Weight435.44 g/mol
Exact Mass435.17
IUPAC Name[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl ethyl carbonate
SMILESCCOC(=O)OC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1
InChIInChI=1S/C23H24F3NO4/c1-2-29-22(28)30-13-16-9-10-17-20(14-6-4-3-5-7-14)27-19-11-8-15(23(24,25)26)12-18(19)21(17)31-16/h3-8,11-12,16-17,20-21,27H,2,9-10,13H2,1H3/t16-,17+,20+,21+/m1/s1
InChIKeyKHHWUABIHQOXQO-SEONNTABSA-N
XLogP5.88
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.44
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl ethyl carbonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl ethyl carbonate?
The IUPAC name of [(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl ethyl carbonate (CID 58956375) is [(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl ethyl carbonate.
What is the SMILES notation for [(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl ethyl carbonate?
The canonical SMILES for [(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl ethyl carbonate is CCOC(=O)OC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1.
What is the InChIKey of [(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl ethyl carbonate?
The InChIKey is KHHWUABIHQOXQO-SEONNTABSA-N. The full InChI is InChI=1S/C23H24F3NO4/c1-2-29-22(28)30-13-16-9-10-17-20(14-6-4-3-5-7-14)27-19-11-8-15(23(24,25)26)12-18(19)21(17)31-16/h3-8,11-12,16-17,20-21,27H,2,9-10,13H2,1H3/t16-,17+,20+,21+/m1/s1.
What are the key properties of [(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl ethyl carbonate?
[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl ethyl carbonate has a molecular weight of 435.44 g/mol, XLogP of 5.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl ethyl carbonate is sourced from PubChem (CID 58956375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).