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

C16H23NO2 — CID 51427393

IUPAC(1R,4aS,8aR)-1-(2-methoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol
SMILESCOc1ccccc1[C@@H]1NCC[C@@]2(O)CCCC[C@H]12
InChIInChI=1S/C16H23NO2/c1-19-14-8-3-2-6-12(14)15-13-7-4-5-9-16(13,18)10-11-17-15/h2-3,6,8,13,15,17-18H,4-5,7,9-11H2,1H3/t13-,15+,16+/m1/s1
InChIKeyDWFHSNCUMBKUCN-KBMXLJTQSA-N
MW261.36 g/mol
LogP2.65
Rot. Bonds2

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

(1R,4aS,8aR)-1-(2-methoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol (PubChem CID 51427393) has the molecular formula C16H23NO2 and a molecular weight of 261.36 g/mol. Its IUPAC name is (1R,4aS,8aR)-1-(2-methoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol.

Molecular Properties

Compound Name(1R,4aS,8aR)-1-(2-methoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol
PubChem CID51427393
Molecular FormulaC16H23NO2
Molecular Weight261.36 g/mol
Exact Mass261.17
IUPAC Name(1R,4aS,8aR)-1-(2-methoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol
SMILESCOc1ccccc1[C@@H]1NCC[C@@]2(O)CCCC[C@H]12
InChIInChI=1S/C16H23NO2/c1-19-14-8-3-2-6-12(14)15-13-7-4-5-9-16(13,18)10-11-17-15/h2-3,6,8,13,15,17-18H,4-5,7,9-11H2,1H3/t13-,15+,16+/m1/s1
InChIKeyDWFHSNCUMBKUCN-KBMXLJTQSA-N
XLogP2.65
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.36
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,4aS,8aR)-1-(2-methoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol?
The IUPAC name of (1R,4aS,8aR)-1-(2-methoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol (CID 51427393) is (1R,4aS,8aR)-1-(2-methoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol.
What is the SMILES notation for (1R,4aS,8aR)-1-(2-methoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol?
The canonical SMILES for (1R,4aS,8aR)-1-(2-methoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol is COc1ccccc1[C@@H]1NCC[C@@]2(O)CCCC[C@H]12.
What is the InChIKey of (1R,4aS,8aR)-1-(2-methoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol?
The InChIKey is DWFHSNCUMBKUCN-KBMXLJTQSA-N. The full InChI is InChI=1S/C16H23NO2/c1-19-14-8-3-2-6-12(14)15-13-7-4-5-9-16(13,18)10-11-17-15/h2-3,6,8,13,15,17-18H,4-5,7,9-11H2,1H3/t13-,15+,16+/m1/s1.
What are the key properties of (1R,4aS,8aR)-1-(2-methoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol?
(1R,4aS,8aR)-1-(2-methoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol has a molecular weight of 261.36 g/mol, XLogP of 2.65, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aS,8aR)-1-(2-methoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol is sourced from PubChem (CID 51427393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).