5-[(4aS,5R,10bS)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]benzene-1,3-diol

C19H18F3NO3 — CID 11245482

IUPAC5-[(4aS,5R,10bS)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]benzene-1,3-diol
SMILESOc1cc(O)cc([C@@H]2Nc3ccc(C(F)(F)F)cc3[C@H]3OCCC[C@H]32)c1
InChIInChI=1S/C19H18F3NO3/c20-19(21,22)11-3-4-16-15(8-11)18-14(2-1-5-26-18)17(23-16)10-6-12(24)9-13(25)7-10/h3-4,6-9,14,17-18,23-25H,1-2,5H2/t14-,17-,18-/m0/s1
InChIKeyXDHKLJOMDMBGGZ-WBAXXEDZSA-N
MW365.35 g/mol
LogP4.75
Rot. Bonds1

About 5-[(4aS,5R,10bS)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]benzene-1,3-diol

5-[(4aS,5R,10bS)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]benzene-1,3-diol (PubChem CID 11245482) has the molecular formula C19H18F3NO3 and a molecular weight of 365.35 g/mol. Its IUPAC name is 5-[(4aS,5R,10bS)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]benzene-1,3-diol.

Molecular Properties

Compound Name5-[(4aS,5R,10bS)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]benzene-1,3-diol
PubChem CID11245482
Molecular FormulaC19H18F3NO3
Molecular Weight365.35 g/mol
Exact Mass365.12
IUPAC Name5-[(4aS,5R,10bS)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]benzene-1,3-diol
SMILESOc1cc(O)cc([C@@H]2Nc3ccc(C(F)(F)F)cc3[C@H]3OCCC[C@H]32)c1
InChIInChI=1S/C19H18F3NO3/c20-19(21,22)11-3-4-16-15(8-11)18-14(2-1-5-26-18)17(23-16)10-6-12(24)9-13(25)7-10/h3-4,6-9,14,17-18,23-25H,1-2,5H2/t14-,17-,18-/m0/s1
InChIKeyXDHKLJOMDMBGGZ-WBAXXEDZSA-N
XLogP4.75
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.35
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(4aS,5R,10bS)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]benzene-1,3-diol?
The IUPAC name of 5-[(4aS,5R,10bS)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]benzene-1,3-diol (CID 11245482) is 5-[(4aS,5R,10bS)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]benzene-1,3-diol.
What is the SMILES notation for 5-[(4aS,5R,10bS)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]benzene-1,3-diol?
The canonical SMILES for 5-[(4aS,5R,10bS)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]benzene-1,3-diol is Oc1cc(O)cc([C@@H]2Nc3ccc(C(F)(F)F)cc3[C@H]3OCCC[C@H]32)c1.
What is the InChIKey of 5-[(4aS,5R,10bS)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]benzene-1,3-diol?
The InChIKey is XDHKLJOMDMBGGZ-WBAXXEDZSA-N. The full InChI is InChI=1S/C19H18F3NO3/c20-19(21,22)11-3-4-16-15(8-11)18-14(2-1-5-26-18)17(23-16)10-6-12(24)9-13(25)7-10/h3-4,6-9,14,17-18,23-25H,1-2,5H2/t14-,17-,18-/m0/s1.
What are the key properties of 5-[(4aS,5R,10bS)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]benzene-1,3-diol?
5-[(4aS,5R,10bS)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]benzene-1,3-diol has a molecular weight of 365.35 g/mol, XLogP of 4.75, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4aS,5R,10bS)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]benzene-1,3-diol is sourced from PubChem (CID 11245482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).