(2R,4aR,8aS)-4a-hydroxy-1-methyl-2-phenyl-1,2,3,5,6,7,8,8a-octahydroquinolin-1-ium-4-one

C16H22NO2+ — CID 11889560

IUPAC(2R,4aR,8aS)-4a-hydroxy-1-methyl-2-phenyl-1,2,3,5,6,7,8,8a-octahydroquinolin-1-ium-4-one
SMILESC[NH+]1[C@@H](c2ccccc2)CC(=O)[C@@]2(O)CCCC[C@H]12
InChIInChI=1S/C16H21NO2/c1-17-13(12-7-3-2-4-8-12)11-15(18)16(19)10-6-5-9-14(16)17/h2-4,7-8,13-14,19H,5-6,9-11H2,1H3/p+1/t13-,14+,16-/m1/s1
InChIKeyHKCYHEPGBFQGFR-IJEWVQPXSA-O
MW260.36 g/mol
LogP0.89
Rot. Bonds1

About (2R,4aR,8aS)-4a-hydroxy-1-methyl-2-phenyl-1,2,3,5,6,7,8,8a-octahydroquinolin-1-ium-4-one

(2R,4aR,8aS)-4a-hydroxy-1-methyl-2-phenyl-1,2,3,5,6,7,8,8a-octahydroquinolin-1-ium-4-one (PubChem CID 11889560) has the molecular formula C16H22NO2+ and a molecular weight of 260.36 g/mol. Its IUPAC name is (2R,4aR,8aS)-4a-hydroxy-1-methyl-2-phenyl-1,2,3,5,6,7,8,8a-octahydroquinolin-1-ium-4-one.

Molecular Properties

Compound Name(2R,4aR,8aS)-4a-hydroxy-1-methyl-2-phenyl-1,2,3,5,6,7,8,8a-octahydroquinolin-1-ium-4-one
PubChem CID11889560
Molecular FormulaC16H22NO2+
Molecular Weight260.36 g/mol
Exact Mass260.16
IUPAC Name(2R,4aR,8aS)-4a-hydroxy-1-methyl-2-phenyl-1,2,3,5,6,7,8,8a-octahydroquinolin-1-ium-4-one
SMILESC[NH+]1[C@@H](c2ccccc2)CC(=O)[C@@]2(O)CCCC[C@H]12
InChIInChI=1S/C16H21NO2/c1-17-13(12-7-3-2-4-8-12)11-15(18)16(19)10-6-5-9-14(16)17/h2-4,7-8,13-14,19H,5-6,9-11H2,1H3/p+1/t13-,14+,16-/m1/s1
InChIKeyHKCYHEPGBFQGFR-IJEWVQPXSA-O
XLogP0.89
TPSA41.74 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2R,4aR,8aS)-4a-hydroxy-1-methyl-2-phenyl-1,2,3,5,6,7,8,8a-octahydroquinolin-1-ium-4-one?
The IUPAC name of (2R,4aR,8aS)-4a-hydroxy-1-methyl-2-phenyl-1,2,3,5,6,7,8,8a-octahydroquinolin-1-ium-4-one (CID 11889560) is (2R,4aR,8aS)-4a-hydroxy-1-methyl-2-phenyl-1,2,3,5,6,7,8,8a-octahydroquinolin-1-ium-4-one.
What is the SMILES notation for (2R,4aR,8aS)-4a-hydroxy-1-methyl-2-phenyl-1,2,3,5,6,7,8,8a-octahydroquinolin-1-ium-4-one?
The canonical SMILES for (2R,4aR,8aS)-4a-hydroxy-1-methyl-2-phenyl-1,2,3,5,6,7,8,8a-octahydroquinolin-1-ium-4-one is C[NH+]1[C@@H](c2ccccc2)CC(=O)[C@@]2(O)CCCC[C@H]12.
What is the InChIKey of (2R,4aR,8aS)-4a-hydroxy-1-methyl-2-phenyl-1,2,3,5,6,7,8,8a-octahydroquinolin-1-ium-4-one?
The InChIKey is HKCYHEPGBFQGFR-IJEWVQPXSA-O. The full InChI is InChI=1S/C16H21NO2/c1-17-13(12-7-3-2-4-8-12)11-15(18)16(19)10-6-5-9-14(16)17/h2-4,7-8,13-14,19H,5-6,9-11H2,1H3/p+1/t13-,14+,16-/m1/s1.
What are the key properties of (2R,4aR,8aS)-4a-hydroxy-1-methyl-2-phenyl-1,2,3,5,6,7,8,8a-octahydroquinolin-1-ium-4-one?
(2R,4aR,8aS)-4a-hydroxy-1-methyl-2-phenyl-1,2,3,5,6,7,8,8a-octahydroquinolin-1-ium-4-one has a molecular weight of 260.36 g/mol, XLogP of 0.89, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aR,8aS)-4a-hydroxy-1-methyl-2-phenyl-1,2,3,5,6,7,8,8a-octahydroquinolin-1-ium-4-one is sourced from PubChem (CID 11889560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).