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

C22H28NO2+ — CID 7773518

IUPAC(1R,4aS,8aS)-1-(3-phenylmethoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol
SMILESO[C@]12CCCC[C@H]1[C@H](c1cccc(OCc3ccccc3)c1)[NH2+]CC2
InChIInChI=1S/C22H27NO2/c24-22-12-5-4-11-20(22)21(23-14-13-22)18-9-6-10-19(15-18)25-16-17-7-2-1-3-8-17/h1-3,6-10,15,20-21,23-24H,4-5,11-14,16H2/p+1/t20-,21-,22-/m0/s1
InChIKeyNXWLYGWIEVOKFF-FKBYEOEOSA-O
MW338.47 g/mol
LogP3.20
Rot. Bonds4

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

(1R,4aS,8aS)-1-(3-phenylmethoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol (PubChem CID 7773518) has the molecular formula C22H28NO2+ and a molecular weight of 338.47 g/mol. Its IUPAC name is (1R,4aS,8aS)-1-(3-phenylmethoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol.

Molecular Properties

Compound Name(1R,4aS,8aS)-1-(3-phenylmethoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol
PubChem CID7773518
Molecular FormulaC22H28NO2+
Molecular Weight338.47 g/mol
Exact Mass338.21
IUPAC Name(1R,4aS,8aS)-1-(3-phenylmethoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol
SMILESO[C@]12CCCC[C@H]1[C@H](c1cccc(OCc3ccccc3)c1)[NH2+]CC2
InChIInChI=1S/C22H27NO2/c24-22-12-5-4-11-20(22)21(23-14-13-22)18-9-6-10-19(15-18)25-16-17-7-2-1-3-8-17/h1-3,6-10,15,20-21,23-24H,4-5,11-14,16H2/p+1/t20-,21-,22-/m0/s1
InChIKeyNXWLYGWIEVOKFF-FKBYEOEOSA-O
XLogP3.20
TPSA46.07 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.47
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

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Related Compounds

(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
(1R,4aS,8aR)-1-(4-fluorophenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol
CID 7248162
(1S,4aS,8aS)-1-(4-methylphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol
CID 788707
3-(3-phenylmethoxyphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole
CID 134611920
1-(3,3-dimethoxycyclohexyl)-3-phenylmethoxybenzene
CID 18955609
3-(3-phenylmethoxyphenyl)cyclopropane-1,1,2,2-tetracarbonitrile
CID 3350776
1-(3-methylcyclohexyl)-3-phenylmethoxybenzene
CID 174634961
1-(4-methoxy-3-phenylmethoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol
CID 23763829
3-(3-phenylmethoxyphenyl)cyclohexan-1-one
CID 18955612
(3R,4R)-1-benzyl-4-(3-phenylmethoxyphenyl)piperidin-3-ol
CID 131850383
7-(2-phenoxyethyl)bicyclo[4.1.0]heptan-7-ol
CID 79330747
(4R)-N-[(3-phenylmethoxyphenyl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine
CID 96577043

Frequently Asked Questions

What is the IUPAC name of (1R,4aS,8aS)-1-(3-phenylmethoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol?
The IUPAC name of (1R,4aS,8aS)-1-(3-phenylmethoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol (CID 7773518) is (1R,4aS,8aS)-1-(3-phenylmethoxyphenyl)-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-phenylmethoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol?
The canonical SMILES for (1R,4aS,8aS)-1-(3-phenylmethoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol is O[C@]12CCCC[C@H]1[C@H](c1cccc(OCc3ccccc3)c1)[NH2+]CC2.
What is the InChIKey of (1R,4aS,8aS)-1-(3-phenylmethoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol?
The InChIKey is NXWLYGWIEVOKFF-FKBYEOEOSA-O. The full InChI is InChI=1S/C22H27NO2/c24-22-12-5-4-11-20(22)21(23-14-13-22)18-9-6-10-19(15-18)25-16-17-7-2-1-3-8-17/h1-3,6-10,15,20-21,23-24H,4-5,11-14,16H2/p+1/t20-,21-,22-/m0/s1.
What are the key properties of (1R,4aS,8aS)-1-(3-phenylmethoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol?
(1R,4aS,8aS)-1-(3-phenylmethoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol has a molecular weight of 338.47 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aS,8aS)-1-(3-phenylmethoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol is sourced from PubChem (CID 7773518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).