6-[(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)methyl]-2,2-dimethylcyclohexan-1-one

C18H31NO2 — CID 81098024

IUPAC6-[(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)methyl]-2,2-dimethylcyclohexan-1-one
SMILESCC1(C)CCCC(CN2CCC3(O)CCCCC3C2)C1=O
InChIInChI=1S/C18H31NO2/c1-17(2)8-5-6-14(16(17)20)12-19-11-10-18(21)9-4-3-7-15(18)13-19/h14-15,21H,3-13H2,1-2H3
InChIKeyAWYWSSYNWUJJAW-UHFFFAOYSA-N
MW293.45 g/mol
LogP3.01
Rot. Bonds2

About 6-[(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)methyl]-2,2-dimethylcyclohexan-1-one

6-[(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)methyl]-2,2-dimethylcyclohexan-1-one (PubChem CID 81098024) has the molecular formula C18H31NO2 and a molecular weight of 293.45 g/mol. Its IUPAC name is 6-[(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)methyl]-2,2-dimethylcyclohexan-1-one.

Molecular Properties

Compound Name6-[(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)methyl]-2,2-dimethylcyclohexan-1-one
PubChem CID81098024
Molecular FormulaC18H31NO2
Molecular Weight293.45 g/mol
Exact Mass293.24
IUPAC Name6-[(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)methyl]-2,2-dimethylcyclohexan-1-one
SMILESCC1(C)CCCC(CN2CCC3(O)CCCCC3C2)C1=O
InChIInChI=1S/C18H31NO2/c1-17(2)8-5-6-14(16(17)20)12-19-11-10-18(21)9-4-3-7-15(18)13-19/h14-15,21H,3-13H2,1-2H3
InChIKeyAWYWSSYNWUJJAW-UHFFFAOYSA-N
XLogP3.01
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.45
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 6-[(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)methyl]-2,2-dimethylcyclohexan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)methyl]-2,2-dimethylcyclohexan-1-one?
The IUPAC name of 6-[(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)methyl]-2,2-dimethylcyclohexan-1-one (CID 81098024) is 6-[(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)methyl]-2,2-dimethylcyclohexan-1-one.
What is the SMILES notation for 6-[(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)methyl]-2,2-dimethylcyclohexan-1-one?
The canonical SMILES for 6-[(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)methyl]-2,2-dimethylcyclohexan-1-one is CC1(C)CCCC(CN2CCC3(O)CCCCC3C2)C1=O.
What is the InChIKey of 6-[(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)methyl]-2,2-dimethylcyclohexan-1-one?
The InChIKey is AWYWSSYNWUJJAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO2/c1-17(2)8-5-6-14(16(17)20)12-19-11-10-18(21)9-4-3-7-15(18)13-19/h14-15,21H,3-13H2,1-2H3.
What are the key properties of 6-[(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)methyl]-2,2-dimethylcyclohexan-1-one?
6-[(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)methyl]-2,2-dimethylcyclohexan-1-one has a molecular weight of 293.45 g/mol, XLogP of 3.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)methyl]-2,2-dimethylcyclohexan-1-one is sourced from PubChem (CID 81098024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).