1-[(1S,4aS,8aR)-4a-hydroxy-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]ethanone

C17H23NO2 — CID 5338445

IUPAC1-[(1S,4aS,8aR)-4a-hydroxy-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]ethanone
SMILESCC(=O)N1CC[C@@]2(O)CCCC[C@@H]2[C@H]1c1ccccc1
InChIInChI=1S/C17H23NO2/c1-13(19)18-12-11-17(20)10-6-5-9-15(17)16(18)14-7-3-2-4-8-14/h2-4,7-8,15-16,20H,5-6,9-12H2,1H3/t15-,16-,17+/m1/s1
InChIKeyQHWZFPYFIMNRFJ-ZACQAIPSSA-N
MW273.38 g/mol
LogP2.90
Rot. Bonds1

About 1-[(1S,4aS,8aR)-4a-hydroxy-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]ethanone

1-[(1S,4aS,8aR)-4a-hydroxy-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]ethanone (PubChem CID 5338445) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is 1-[(1S,4aS,8aR)-4a-hydroxy-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]ethanone.

Molecular Properties

Compound Name1-[(1S,4aS,8aR)-4a-hydroxy-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]ethanone
PubChem CID5338445
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name1-[(1S,4aS,8aR)-4a-hydroxy-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]ethanone
SMILESCC(=O)N1CC[C@@]2(O)CCCC[C@@H]2[C@H]1c1ccccc1
InChIInChI=1S/C17H23NO2/c1-13(19)18-12-11-17(20)10-6-5-9-15(17)16(18)14-7-3-2-4-8-14/h2-4,7-8,15-16,20H,5-6,9-12H2,1H3/t15-,16-,17+/m1/s1
InChIKeyQHWZFPYFIMNRFJ-ZACQAIPSSA-N
XLogP2.90
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,4aS,8aR)-4a-hydroxy-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]ethanone?
The IUPAC name of 1-[(1S,4aS,8aR)-4a-hydroxy-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]ethanone (CID 5338445) is 1-[(1S,4aS,8aR)-4a-hydroxy-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]ethanone.
What is the SMILES notation for 1-[(1S,4aS,8aR)-4a-hydroxy-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]ethanone?
The canonical SMILES for 1-[(1S,4aS,8aR)-4a-hydroxy-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]ethanone is CC(=O)N1CC[C@@]2(O)CCCC[C@@H]2[C@H]1c1ccccc1.
What is the InChIKey of 1-[(1S,4aS,8aR)-4a-hydroxy-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]ethanone?
The InChIKey is QHWZFPYFIMNRFJ-ZACQAIPSSA-N. The full InChI is InChI=1S/C17H23NO2/c1-13(19)18-12-11-17(20)10-6-5-9-15(17)16(18)14-7-3-2-4-8-14/h2-4,7-8,15-16,20H,5-6,9-12H2,1H3/t15-,16-,17+/m1/s1.
What are the key properties of 1-[(1S,4aS,8aR)-4a-hydroxy-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]ethanone?
1-[(1S,4aS,8aR)-4a-hydroxy-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]ethanone has a molecular weight of 273.38 g/mol, XLogP of 2.90, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,4aS,8aR)-4a-hydroxy-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]ethanone is sourced from PubChem (CID 5338445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).