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

C19H27NO3 — CID 7088136

IUPAC1-[(1S,4aS,8aR)-1-(2-ethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]ethanone
SMILESCCOc1ccccc1[C@@H]1[C@H]2CCCC[C@]2(O)CCN1C(C)=O
InChIInChI=1S/C19H27NO3/c1-3-23-17-10-5-4-8-15(17)18-16-9-6-7-11-19(16,22)12-13-20(18)14(2)21/h4-5,8,10,16,18,22H,3,6-7,9,11-13H2,1-2H3/t16-,18-,19+/m1/s1
InChIKeyCTGDXOZPIXKQGX-QRQLOZEOSA-N
MW317.43 g/mol
LogP3.30
Rot. Bonds3

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

1-[(1S,4aS,8aR)-1-(2-ethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]ethanone (PubChem CID 7088136) has the molecular formula C19H27NO3 and a molecular weight of 317.43 g/mol. Its IUPAC name is 1-[(1S,4aS,8aR)-1-(2-ethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]ethanone.

Molecular Properties

Compound Name1-[(1S,4aS,8aR)-1-(2-ethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]ethanone
PubChem CID7088136
Molecular FormulaC19H27NO3
Molecular Weight317.43 g/mol
Exact Mass317.20
IUPAC Name1-[(1S,4aS,8aR)-1-(2-ethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]ethanone
SMILESCCOc1ccccc1[C@@H]1[C@H]2CCCC[C@]2(O)CCN1C(C)=O
InChIInChI=1S/C19H27NO3/c1-3-23-17-10-5-4-8-15(17)18-16-9-6-7-11-19(16,22)12-13-20(18)14(2)21/h4-5,8,10,16,18,22H,3,6-7,9,11-13H2,1-2H3/t16-,18-,19+/m1/s1
InChIKeyCTGDXOZPIXKQGX-QRQLOZEOSA-N
XLogP3.30
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

ethyl 1-(2-ethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxylate
CID 3293337
methyl (1R,4aR,8aR)-1-(2-ethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxylate
CID 907723
1-[(1S,4aR,8aR)-4a-hydroxy-1-(2-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]ethanone
CID 908582
[1-(2-ethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(3,4,5-triethoxyphenyl)methanone
CID 5133333
1-[(1S,4aS,8aS)-1-(2-ethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-phenylprop-2-en-1-one
CID 163080039
1-[(1R,4aS,8aS)-1-(2-ethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-phenylprop-2-en-1-one
CID 163080036
(E)-3-(1,3-benzodioxol-5-yl)-1-[1-(2-ethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]prop-2-en-1-one
CID 6216706
1-[(1S,4aS,8aR)-4a-hydroxy-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]ethanone
CID 5338445
(1S,4aR,8aR)-1-(2-ethoxyphenyl)-2-[(3-fluorophenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 6357852
1-[(1R)-4a-hydroxy-1-(2-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-phenylprop-2-en-1-one
CID 171157796
1-[(1R,4aS,8aR)-4a-hydroxy-1-(2-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-phenylprop-2-en-1-one
CID 163084080
N-[2-[4a-hydroxy-1-(2-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]benzamide
CID 4679828

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,4aS,8aR)-1-(2-ethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]ethanone?
The IUPAC name of 1-[(1S,4aS,8aR)-1-(2-ethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]ethanone (CID 7088136) is 1-[(1S,4aS,8aR)-1-(2-ethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]ethanone.
What is the SMILES notation for 1-[(1S,4aS,8aR)-1-(2-ethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]ethanone?
The canonical SMILES for 1-[(1S,4aS,8aR)-1-(2-ethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]ethanone is CCOc1ccccc1[C@@H]1[C@H]2CCCC[C@]2(O)CCN1C(C)=O.
What is the InChIKey of 1-[(1S,4aS,8aR)-1-(2-ethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]ethanone?
The InChIKey is CTGDXOZPIXKQGX-QRQLOZEOSA-N. The full InChI is InChI=1S/C19H27NO3/c1-3-23-17-10-5-4-8-15(17)18-16-9-6-7-11-19(16,22)12-13-20(18)14(2)21/h4-5,8,10,16,18,22H,3,6-7,9,11-13H2,1-2H3/t16-,18-,19+/m1/s1.
What are the key properties of 1-[(1S,4aS,8aR)-1-(2-ethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]ethanone?
1-[(1S,4aS,8aR)-1-(2-ethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]ethanone has a molecular weight of 317.43 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,4aS,8aR)-1-(2-ethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]ethanone is sourced from PubChem (CID 7088136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).