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

C9H17NO — CID 751495

IUPAC(4aS,8aR)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol
SMILESO[C@]12CCCC[C@@H]1CNCC2
InChIInChI=1S/C9H17NO/c11-9-4-2-1-3-8(9)7-10-6-5-9/h8,10-11H,1-7H2/t8-,9+/m1/s1
InChIKeyJCCPJOSXNCXEPE-BDAKNGLRSA-N
MW155.24 g/mol
LogP0.90
Rot. Bonds

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

(4aS,8aR)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol (PubChem CID 751495) has the molecular formula C9H17NO and a molecular weight of 155.24 g/mol. Its IUPAC name is (4aS,8aR)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol.

Molecular Properties

Compound Name(4aS,8aR)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol
PubChem CID751495
Molecular FormulaC9H17NO
Molecular Weight155.24 g/mol
Exact Mass155.13
IUPAC Name(4aS,8aR)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol
SMILESO[C@]12CCCC[C@@H]1CNCC2
InChIInChI=1S/C9H17NO/c11-9-4-2-1-3-8(9)7-10-6-5-9/h8,10-11H,1-7H2/t8-,9+/m1/s1
InChIKeyJCCPJOSXNCXEPE-BDAKNGLRSA-N
XLogP0.90
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.24
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol?
The IUPAC name of (4aS,8aR)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol (CID 751495) is (4aS,8aR)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol.
What is the SMILES notation for (4aS,8aR)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol?
The canonical SMILES for (4aS,8aR)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol is O[C@]12CCCC[C@@H]1CNCC2.
What is the InChIKey of (4aS,8aR)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol?
The InChIKey is JCCPJOSXNCXEPE-BDAKNGLRSA-N. The full InChI is InChI=1S/C9H17NO/c11-9-4-2-1-3-8(9)7-10-6-5-9/h8,10-11H,1-7H2/t8-,9+/m1/s1.
What are the key properties of (4aS,8aR)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol?
(4aS,8aR)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol has a molecular weight of 155.24 g/mol, XLogP of 0.90, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol is sourced from PubChem (CID 751495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).