(R)-1,2,3,4,5,6,7,8-Octahydro-1-[(4-methoxyphenyl)methyl]isoquinoline (S)-?-hydroxybenzeneacetate

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C17H23NO.C8H8O3
Molecular Weight	409.5179
Optical Activity	UNSPECIFIED
Defined Stereocenters	2 / 2
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of (R)-1,2,3,4,5,6,7,8-Octahydro-1-[(4-methoxyphenyl)methyl]isoquinoline (S)-?-hydroxybenzeneacetate

Structure Search

SMILES

O[C@H](C(O)=O)C1=CC=CC=C1.COC2=CC=C(C[C@H]3NCCC4=C3CCCC4)C=C2

InChI

InChIKey=NUIUICMCHFGASF-WGQPUWCPSA-N

InChI=1S/C17H23NO.C8H8O3/c1-19-15-8-6-13(7-9-15)12-17-16-5-3-2-4-14(16)10-11-18-17;9-7(8(10)11)6-4-2-1-3-5-6/h6-9,17-18H,2-5,10-12H2,1H3;1-5,7,9H,(H,10,11)/t17-;7-/m10/s1

HIDE SMILES / InChI

Molecular Formula	C8H8O3
Molecular Weight	152.1473
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	1 / 1
E/Z Centers	0
Optical Activity	UNSPECIFIED

Molecular Formula	C17H23NO
Molecular Weight	257.3706
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	1 / 1
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Wed Apr 02 20:52:23 GMT 2025` Edited by `admin` on `Wed Apr 02 20:52:23 GMT 2025`
Record UNII	3BQ4FG97YH
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

Benzeneacetic acid, ?-hydroxy-, (S)-, compd. with (R)-1,2,3,4,5,6,7,8-octahydro-1-[(4-methoxyphenyl)methyl]isoquinoline (1:1)

Preferred Name

English

(R)-1,2,3,4,5,6,7,8-Octahydro-1-[(4-methoxyphenyl)methyl]isoquinoline (S)-?-hydroxybenzeneacetate

Systematic Name

English

Isoquinoline, 1,2,3,4,5,6,7,8-octahydro-1-[(4-methoxyphenyl)methyl]-, (R)-, (S)-?-hydroxybenzeneacetate

Systematic Name

English

Benzeneacetic acid, ?-hydroxy-, (?S)-, compd. with (1R)-1,2,3,4,5,6,7,8-octahydro-1-[(4-methoxyphenyl)methyl]isoquinoline (1:1)

Common Name

English

Code System Code Type Description

FDA UNII

3BQ4FG97YH

Created by admin on Wed Apr 02 20:52:23 GMT 2025 , Edited by admin on Wed Apr 02 20:52:23 GMT 2025

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EPA CompTox

DTXSID30915193

Created by admin on Wed Apr 02 20:52:23 GMT 2025 , Edited by admin on Wed Apr 02 20:52:23 GMT 2025

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PUBCHEM

171390250

Created by admin on Wed Apr 02 20:52:23 GMT 2025 , Edited by admin on Wed Apr 02 20:52:23 GMT 2025

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CAS

94992-57-1

Created by admin on Wed Apr 02 20:52:23 GMT 2025 , Edited by admin on Wed Apr 02 20:52:23 GMT 2025

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