2-[[1-(hydroxymethyl)-4-methylcyclohexyl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol

C18H33NO2 — CID 81107504

IUPAC2-[[1-(hydroxymethyl)-4-methylcyclohexyl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESCC1CCC(CO)(CN2CCC3(O)CCCCC3C2)CC1
InChIInChI=1S/C18H33NO2/c1-15-5-8-17(14-20,9-6-15)13-19-11-10-18(21)7-3-2-4-16(18)12-19/h15-16,20-21H,2-14H2,1H3
InChIKeyXOVHYMDPZGIGJY-UHFFFAOYSA-N
MW295.47 g/mol
LogP2.80
Rot. Bonds3

About 2-[[1-(hydroxymethyl)-4-methylcyclohexyl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol

2-[[1-(hydroxymethyl)-4-methylcyclohexyl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (PubChem CID 81107504) has the molecular formula C18H33NO2 and a molecular weight of 295.47 g/mol. Its IUPAC name is 2-[[1-(hydroxymethyl)-4-methylcyclohexyl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.

Molecular Properties

Compound Name2-[[1-(hydroxymethyl)-4-methylcyclohexyl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
PubChem CID81107504
Molecular FormulaC18H33NO2
Molecular Weight295.47 g/mol
Exact Mass295.25
IUPAC Name2-[[1-(hydroxymethyl)-4-methylcyclohexyl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESCC1CCC(CO)(CN2CCC3(O)CCCCC3C2)CC1
InChIInChI=1S/C18H33NO2/c1-15-5-8-17(14-20,9-6-15)13-19-11-10-18(21)7-3-2-4-16(18)12-19/h15-16,20-21H,2-14H2,1H3
InChIKeyXOVHYMDPZGIGJY-UHFFFAOYSA-N
XLogP2.80
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.47
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[[1-(hydroxymethyl)-4-methylcyclohexyl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol with MolForge

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Related Compounds

2-[[1-(aminomethyl)cyclohexyl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81115792
1-[[1-(hydroxymethyl)-4-methylcyclohexyl]methyl]-4-methylpiperidin-4-ol
CID 81115289
2-[[4-(bromomethyl)oxan-4-yl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81103925
2-[[4-(sulfanylmethyl)oxan-4-yl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81116031
2-[1-[(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)methyl]cyclopropyl]ethanethioamide
CID 81096894
[1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)-4-methylcyclohexyl]methanol
CID 79925342
2-(2-piperidin-1-ylethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 114286638
2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-1-(3-methylpiperidin-1-yl)ethanone
CID 81107738
2-(2,2,2-trifluoroethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 114286627
2-octyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81115421
3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)propanethioamide
CID 81097003
2-[2-ethyl-2-(sulfanylmethyl)butyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81115193

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(hydroxymethyl)-4-methylcyclohexyl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The IUPAC name of 2-[[1-(hydroxymethyl)-4-methylcyclohexyl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (CID 81107504) is 2-[[1-(hydroxymethyl)-4-methylcyclohexyl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.
What is the SMILES notation for 2-[[1-(hydroxymethyl)-4-methylcyclohexyl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The canonical SMILES for 2-[[1-(hydroxymethyl)-4-methylcyclohexyl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is CC1CCC(CO)(CN2CCC3(O)CCCCC3C2)CC1.
What is the InChIKey of 2-[[1-(hydroxymethyl)-4-methylcyclohexyl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The InChIKey is XOVHYMDPZGIGJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33NO2/c1-15-5-8-17(14-20,9-6-15)13-19-11-10-18(21)7-3-2-4-16(18)12-19/h15-16,20-21H,2-14H2,1H3.
What are the key properties of 2-[[1-(hydroxymethyl)-4-methylcyclohexyl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
2-[[1-(hydroxymethyl)-4-methylcyclohexyl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol has a molecular weight of 295.47 g/mol, XLogP of 2.80, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(hydroxymethyl)-4-methylcyclohexyl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is sourced from PubChem (CID 81107504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).