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

C13H23NO2 — CID 10421219

IUPAC1-[(4aS,5S,6S,8aS)-6-hydroxy-5,8a-dimethyl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]ethanone
SMILESCC(=O)N1CC[C@H]2[C@H](C)[C@@H](O)CC[C@]2(C)C1
InChIInChI=1S/C13H23NO2/c1-9-11-5-7-14(10(2)15)8-13(11,3)6-4-12(9)16/h9,11-12,16H,4-8H2,1-3H3/t9-,11-,12-,13+/m0/s1
InChIKeyCYJMTWYUYDQXJF-XYJRDEOASA-N
MW225.33 g/mol
LogP1.65
Rot. Bonds

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

1-[(4aS,5S,6S,8aS)-6-hydroxy-5,8a-dimethyl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]ethanone (PubChem CID 10421219) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is 1-[(4aS,5S,6S,8aS)-6-hydroxy-5,8a-dimethyl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]ethanone.

Molecular Properties

Compound Name1-[(4aS,5S,6S,8aS)-6-hydroxy-5,8a-dimethyl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]ethanone
PubChem CID10421219
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Name1-[(4aS,5S,6S,8aS)-6-hydroxy-5,8a-dimethyl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]ethanone
SMILESCC(=O)N1CC[C@H]2[C@H](C)[C@@H](O)CC[C@]2(C)C1
InChIInChI=1S/C13H23NO2/c1-9-11-5-7-14(10(2)15)8-13(11,3)6-4-12(9)16/h9,11-12,16H,4-8H2,1-3H3/t9-,11-,12-,13+/m0/s1
InChIKeyCYJMTWYUYDQXJF-XYJRDEOASA-N
XLogP1.65
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,5S,6S,8aS)-6-hydroxy-5,8a-dimethyl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]ethanone?
The IUPAC name of 1-[(4aS,5S,6S,8aS)-6-hydroxy-5,8a-dimethyl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]ethanone (CID 10421219) is 1-[(4aS,5S,6S,8aS)-6-hydroxy-5,8a-dimethyl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]ethanone.
What is the SMILES notation for 1-[(4aS,5S,6S,8aS)-6-hydroxy-5,8a-dimethyl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]ethanone?
The canonical SMILES for 1-[(4aS,5S,6S,8aS)-6-hydroxy-5,8a-dimethyl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]ethanone is CC(=O)N1CC[C@H]2[C@H](C)[C@@H](O)CC[C@]2(C)C1.
What is the InChIKey of 1-[(4aS,5S,6S,8aS)-6-hydroxy-5,8a-dimethyl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]ethanone?
The InChIKey is CYJMTWYUYDQXJF-XYJRDEOASA-N. The full InChI is InChI=1S/C13H23NO2/c1-9-11-5-7-14(10(2)15)8-13(11,3)6-4-12(9)16/h9,11-12,16H,4-8H2,1-3H3/t9-,11-,12-,13+/m0/s1.
What are the key properties of 1-[(4aS,5S,6S,8aS)-6-hydroxy-5,8a-dimethyl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]ethanone?
1-[(4aS,5S,6S,8aS)-6-hydroxy-5,8a-dimethyl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]ethanone has a molecular weight of 225.33 g/mol, XLogP of 1.65, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,5S,6S,8aS)-6-hydroxy-5,8a-dimethyl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]ethanone is sourced from PubChem (CID 10421219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).