7-[2-(1-butyl-4a-hydroxyoctahydroisoquinolin-2(1H)-yl)-2-oxoethoxy]-8-methyl-4-propyl-2H-chromen-2-one

HCID 4516196

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Basic information

CAS: 1217788-08-3
Standard SMILES: CCCCC1C2CCCCC2(O)CCN1C(=O)COc1ccc2c(CCC)cc(=O)oc2c1C
InChIKey: GTCIWEZRTKCJSP-UHFFFAOYSA-N
Molecular formula: C28H39NO5
Average molar mass: 469.6 g/mol
Monoisotopic mass: 469.28282334

Names & identifiers

Preferred name: 7-[2-(1-butyl-4a-hydroxyoctahydroisoquinolin-2(1H)-yl)-2-oxoethoxy]-8-methyl-4-propyl-2H-chromen-2-one
IUPAC: 7-[2-(1-butyl-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-oxoethoxy]-8-methyl-4-propylchromen-2-one

Names & synonyms

1217788-08-32H-1-Benzopyran-2-one, 7-[2-(1-butyloctahydro-4a-hydroxy-2(1H)-isoquinolinyl)-2-oxoethoxy]-8-methyl-4-propyl-7-[2-(1-butyl-4a-hydroxyoctahydroisoquinolin-2(1H)-yl)-2-oxoethoxy]-8-methyl-4-propyl-2H-chromen-2-one7-(2-(1-butyl-4a-hydroxyoctahydroisoquinolin-2(1H)-yl)-2-oxoethoxy)-8-methyl-4-propyl-2H-chromen-2-oneDTXSID701109785EiM07-18810STL461628AKOS0163633207-[2-(1-butyl-4a-hydroxyoctahydroisoquinolin-2(1H)-yl)-2-oxoethoxy]-8-methyl-4-propyl-2H-1-benzopyran-2-one7-[2-(1-Butyloctahydro-4a-hydroxy-2(1H)-isoquinolinyl)-2-oxoethoxy]-8-methyl-4-propyl-2H-1-benzopyran-2-one

Database identifiers

CAS: 1217788-08-3
PubChem CID: 4516196
DTXSID: DTXSID701109785

Properties

Computed structural properties

XLogP: 5.5
Topological polar surface area: 76.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 8
Heavy atoms: 34
Formal charge: 0
Complexity: 766

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