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

C16H23NO3 — CID 23968662

IUPAC(1R,4aS,8aR)-1-(3-hydroxy-4-methoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol
SMILESCOc1ccc([C@@H]2NCC[C@@]3(O)CCCC[C@H]23)cc1O
InChIInChI=1S/C16H23NO3/c1-20-14-6-5-11(10-13(14)18)15-12-4-2-3-7-16(12,19)8-9-17-15/h5-6,10,12,15,17-19H,2-4,7-9H2,1H3/t12-,15+,16+/m1/s1
InChIKeyXFSOMTGCHMQPOK-KCXAZCMYSA-N
MW277.36 g/mol
LogP2.36
Rot. Bonds2

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

(1R,4aS,8aR)-1-(3-hydroxy-4-methoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol (PubChem CID 23968662) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is (1R,4aS,8aR)-1-(3-hydroxy-4-methoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol.

Molecular Properties

Compound Name(1R,4aS,8aR)-1-(3-hydroxy-4-methoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol
PubChem CID23968662
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name(1R,4aS,8aR)-1-(3-hydroxy-4-methoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol
SMILESCOc1ccc([C@@H]2NCC[C@@]3(O)CCCC[C@H]23)cc1O
InChIInChI=1S/C16H23NO3/c1-20-14-6-5-11(10-13(14)18)15-12-4-2-3-7-16(12,19)8-9-17-15/h5-6,10,12,15,17-19H,2-4,7-9H2,1H3/t12-,15+,16+/m1/s1
InChIKeyXFSOMTGCHMQPOK-KCXAZCMYSA-N
XLogP2.36
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,4aS,8aR)-1-(3-hydroxy-4-methoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol?
The IUPAC name of (1R,4aS,8aR)-1-(3-hydroxy-4-methoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol (CID 23968662) is (1R,4aS,8aR)-1-(3-hydroxy-4-methoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol.
What is the SMILES notation for (1R,4aS,8aR)-1-(3-hydroxy-4-methoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol?
The canonical SMILES for (1R,4aS,8aR)-1-(3-hydroxy-4-methoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol is COc1ccc([C@@H]2NCC[C@@]3(O)CCCC[C@H]23)cc1O.
What is the InChIKey of (1R,4aS,8aR)-1-(3-hydroxy-4-methoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol?
The InChIKey is XFSOMTGCHMQPOK-KCXAZCMYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-20-14-6-5-11(10-13(14)18)15-12-4-2-3-7-16(12,19)8-9-17-15/h5-6,10,12,15,17-19H,2-4,7-9H2,1H3/t12-,15+,16+/m1/s1.
What are the key properties of (1R,4aS,8aR)-1-(3-hydroxy-4-methoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol?
(1R,4aS,8aR)-1-(3-hydroxy-4-methoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol has a molecular weight of 277.36 g/mol, XLogP of 2.36, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aS,8aR)-1-(3-hydroxy-4-methoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol is sourced from PubChem (CID 23968662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).