(1R,4aS,8aS)-1-(3-ethoxy-4-hydroxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol

C17H26NO3+ — CID 7087749

IUPAC(1R,4aS,8aS)-1-(3-ethoxy-4-hydroxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol
SMILESCCOc1cc([C@@H]2[NH2+]CC[C@@]3(O)CCCC[C@@H]23)ccc1O
InChIInChI=1S/C17H25NO3/c1-2-21-15-11-12(6-7-14(15)19)16-13-5-3-4-8-17(13,20)9-10-18-16/h6-7,11,13,16,18-20H,2-5,8-10H2,1H3/p+1/t13-,16-,17-/m0/s1
InChIKeyFJRAFGQYLIQWHC-JQFCIGGWSA-O
MW292.40 g/mol
LogP1.72
Rot. Bonds3

About (1R,4aS,8aS)-1-(3-ethoxy-4-hydroxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol

(1R,4aS,8aS)-1-(3-ethoxy-4-hydroxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol (PubChem CID 7087749) has the molecular formula C17H26NO3+ and a molecular weight of 292.40 g/mol. Its IUPAC name is (1R,4aS,8aS)-1-(3-ethoxy-4-hydroxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol.

Molecular Properties

Compound Name(1R,4aS,8aS)-1-(3-ethoxy-4-hydroxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol
PubChem CID7087749
Molecular FormulaC17H26NO3+
Molecular Weight292.40 g/mol
Exact Mass292.19
IUPAC Name(1R,4aS,8aS)-1-(3-ethoxy-4-hydroxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol
SMILESCCOc1cc([C@@H]2[NH2+]CC[C@@]3(O)CCCC[C@@H]23)ccc1O
InChIInChI=1S/C17H25NO3/c1-2-21-15-11-12(6-7-14(15)19)16-13-5-3-4-8-17(13,20)9-10-18-16/h6-7,11,13,16,18-20H,2-5,8-10H2,1H3/p+1/t13-,16-,17-/m0/s1
InChIKeyFJRAFGQYLIQWHC-JQFCIGGWSA-O
XLogP1.72
TPSA66.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (1R,4aS,8aS)-1-(3-ethoxy-4-hydroxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol with MolForge

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Related Compounds

(1S,4aS,8aS)-1-(4-methylphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol
CID 788707
1-[1-(3-ethoxy-4-hydroxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]butan-1-one
CID 3603493
(1R,4aS,8aR)-1-(4-fluorophenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol
CID 7248162
(1R,4aS,8aS)-1-(3-phenylmethoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol
CID 7773518
1-(3-ethoxy-4-hydroxyphenyl)-2-(3-phenylprop-2-enyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 3532455
(E)-1-[1-(3-ethoxy-4-hydroxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 19614605
4-[(2R)-azetidin-2-yl]-2-ethoxyphenol
CID 131080980
1-[(1S,4aR,8aR)-4a-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]ethanone
CID 908134
(1S,4aS,8aR)-2-[(4-chlorophenyl)methyl]-1-(4-hydroxy-3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 7353967
(1R,4aS,8aR)-1-(3-hydroxy-4-methoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol
CID 23968662
2-ethoxy-4-[[(2-methylcyclopentyl)amino]methyl]phenol
CID 63278413
4-[[[(1R)-1-cycloheptylethyl]amino]methyl]-2-ethoxyphenol
CID 81390490

Frequently Asked Questions

What is the IUPAC name of (1R,4aS,8aS)-1-(3-ethoxy-4-hydroxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol?
The IUPAC name of (1R,4aS,8aS)-1-(3-ethoxy-4-hydroxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol (CID 7087749) is (1R,4aS,8aS)-1-(3-ethoxy-4-hydroxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol.
What is the SMILES notation for (1R,4aS,8aS)-1-(3-ethoxy-4-hydroxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol?
The canonical SMILES for (1R,4aS,8aS)-1-(3-ethoxy-4-hydroxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol is CCOc1cc([C@@H]2[NH2+]CC[C@@]3(O)CCCC[C@@H]23)ccc1O.
What is the InChIKey of (1R,4aS,8aS)-1-(3-ethoxy-4-hydroxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol?
The InChIKey is FJRAFGQYLIQWHC-JQFCIGGWSA-O. The full InChI is InChI=1S/C17H25NO3/c1-2-21-15-11-12(6-7-14(15)19)16-13-5-3-4-8-17(13,20)9-10-18-16/h6-7,11,13,16,18-20H,2-5,8-10H2,1H3/p+1/t13-,16-,17-/m0/s1.
What are the key properties of (1R,4aS,8aS)-1-(3-ethoxy-4-hydroxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol?
(1R,4aS,8aS)-1-(3-ethoxy-4-hydroxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol has a molecular weight of 292.40 g/mol, XLogP of 1.72, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aS,8aS)-1-(3-ethoxy-4-hydroxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol is sourced from PubChem (CID 7087749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).