[(8aS)-6-hydroxy-2,8a-dimethyl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-7-yl] acetate

C13H23NO3 — CID 143108795

IUPAC[(8aS)-6-hydroxy-2,8a-dimethyl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-7-yl] acetate
SMILESCC(=O)OC1C[C@]2(C)CN(C)CCC2CC1O
InChIInChI=1S/C13H23NO3/c1-9(15)17-12-7-13(2)8-14(3)5-4-10(13)6-11(12)16/h10-12,16H,4-8H2,1-3H3/t10?,11?,12?,13-/m1/s1
InChIKeyXLUYPLOQFLTGDA-NODFVKRRSA-N
MW241.33 g/mol
LogP1.03
Rot. Bonds1

About [(8aS)-6-hydroxy-2,8a-dimethyl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-7-yl] acetate

[(8aS)-6-hydroxy-2,8a-dimethyl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-7-yl] acetate (PubChem CID 143108795) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is [(8aS)-6-hydroxy-2,8a-dimethyl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-7-yl] acetate.

Molecular Properties

Compound Name[(8aS)-6-hydroxy-2,8a-dimethyl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-7-yl] acetate
PubChem CID143108795
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Name[(8aS)-6-hydroxy-2,8a-dimethyl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-7-yl] acetate
SMILESCC(=O)OC1C[C@]2(C)CN(C)CCC2CC1O
InChIInChI=1S/C13H23NO3/c1-9(15)17-12-7-13(2)8-14(3)5-4-10(13)6-11(12)16/h10-12,16H,4-8H2,1-3H3/t10?,11?,12?,13-/m1/s1
InChIKeyXLUYPLOQFLTGDA-NODFVKRRSA-N
XLogP1.03
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(8aS)-6-hydroxy-2,8a-dimethyl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-7-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(8aS)-6-hydroxy-2,8a-dimethyl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-7-yl] acetate?
The IUPAC name of [(8aS)-6-hydroxy-2,8a-dimethyl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-7-yl] acetate (CID 143108795) is [(8aS)-6-hydroxy-2,8a-dimethyl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-7-yl] acetate.
What is the SMILES notation for [(8aS)-6-hydroxy-2,8a-dimethyl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-7-yl] acetate?
The canonical SMILES for [(8aS)-6-hydroxy-2,8a-dimethyl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-7-yl] acetate is CC(=O)OC1C[C@]2(C)CN(C)CCC2CC1O.
What is the InChIKey of [(8aS)-6-hydroxy-2,8a-dimethyl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-7-yl] acetate?
The InChIKey is XLUYPLOQFLTGDA-NODFVKRRSA-N. The full InChI is InChI=1S/C13H23NO3/c1-9(15)17-12-7-13(2)8-14(3)5-4-10(13)6-11(12)16/h10-12,16H,4-8H2,1-3H3/t10?,11?,12?,13-/m1/s1.
What are the key properties of [(8aS)-6-hydroxy-2,8a-dimethyl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-7-yl] acetate?
[(8aS)-6-hydroxy-2,8a-dimethyl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-7-yl] acetate has a molecular weight of 241.33 g/mol, XLogP of 1.03, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(8aS)-6-hydroxy-2,8a-dimethyl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-7-yl] acetate is sourced from PubChem (CID 143108795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).