[(4aS,5S,10bS)-5-prop-1-enyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol

C17H20F3NO2 — CID 91463579

IUPAC[(4aS,5S,10bS)-5-prop-1-enyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol
SMILESCC=C[C@@H]1Nc2ccc(C(F)(F)F)cc2[C@H]2OC(CO)CC[C@@H]12
InChIInChI=1S/C17H20F3NO2/c1-2-3-14-12-6-5-11(9-22)23-16(12)13-8-10(17(18,19)20)4-7-15(13)21-14/h2-4,7-8,11-12,14,16,21-22H,5-6,9H2,1H3/t11?,12-,14-,16-/m0/s1
InChIKeyDVXAUVZYXWELTJ-NXSDKMMFSA-N
MW327.35 g/mol
LogP3.90
Rot. Bonds2

About [(4aS,5S,10bS)-5-prop-1-enyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol

[(4aS,5S,10bS)-5-prop-1-enyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol (PubChem CID 91463579) has the molecular formula C17H20F3NO2 and a molecular weight of 327.35 g/mol. Its IUPAC name is [(4aS,5S,10bS)-5-prop-1-enyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol.

Molecular Properties

Compound Name[(4aS,5S,10bS)-5-prop-1-enyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol
PubChem CID91463579
Molecular FormulaC17H20F3NO2
Molecular Weight327.35 g/mol
Exact Mass327.14
IUPAC Name[(4aS,5S,10bS)-5-prop-1-enyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol
SMILESCC=C[C@@H]1Nc2ccc(C(F)(F)F)cc2[C@H]2OC(CO)CC[C@@H]12
InChIInChI=1S/C17H20F3NO2/c1-2-3-14-12-6-5-11(9-22)23-16(12)13-8-10(17(18,19)20)4-7-15(13)21-14/h2-4,7-8,11-12,14,16,21-22H,5-6,9H2,1H3/t11?,12-,14-,16-/m0/s1
InChIKeyDVXAUVZYXWELTJ-NXSDKMMFSA-N
XLogP3.90
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.35
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(4aS,5S,10bS)-5-prop-1-enyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(5R)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol
CID 143069925
4-[(2S)-2-(hydroxymethyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol
CID 143454430
4-[(4aS,5R,10bS)-2-(hydroxymethyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]-2-fluorophenol
CID 58956454
[(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
[(2R,4aR,5S,10bR)-9-tert-butyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol
CID 58956672
(2S,4aS,5S,10bS)-9-[difluoro(iodo)methyl]-5-ethenyl-2-propyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 163868029
[(2S,4aS,5S,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanamine
CID 59777920
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
CID 59777749
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]-2-methylhydrazine
CID 59777911
5-hydroxy-N-[[(5R)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]pentanamide
CID 143454367
[(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
1-N-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-2-methylpropane-1,2-diamine
CID 59777923

Frequently Asked Questions

What is the IUPAC name of [(4aS,5S,10bS)-5-prop-1-enyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol?
The IUPAC name of [(4aS,5S,10bS)-5-prop-1-enyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol (CID 91463579) is [(4aS,5S,10bS)-5-prop-1-enyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol.
What is the SMILES notation for [(4aS,5S,10bS)-5-prop-1-enyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol?
The canonical SMILES for [(4aS,5S,10bS)-5-prop-1-enyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol is CC=C[C@@H]1Nc2ccc(C(F)(F)F)cc2[C@H]2OC(CO)CC[C@@H]12.
What is the InChIKey of [(4aS,5S,10bS)-5-prop-1-enyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol?
The InChIKey is DVXAUVZYXWELTJ-NXSDKMMFSA-N. The full InChI is InChI=1S/C17H20F3NO2/c1-2-3-14-12-6-5-11(9-22)23-16(12)13-8-10(17(18,19)20)4-7-15(13)21-14/h2-4,7-8,11-12,14,16,21-22H,5-6,9H2,1H3/t11?,12-,14-,16-/m0/s1.
What are the key properties of [(4aS,5S,10bS)-5-prop-1-enyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol?
[(4aS,5S,10bS)-5-prop-1-enyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol has a molecular weight of 327.35 g/mol, XLogP of 3.90, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,5S,10bS)-5-prop-1-enyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol is sourced from PubChem (CID 91463579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).