1-((1R)-1,5-Dimethylhexyl)octahydro-7a-methyl-4H-inden-4-one, (1R,3aR,7aR)-

HCID 10587733

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Basic information

CAS: 66251-18-1
Standard SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C(=O)CCC[C@]12C
InChIKey: ATMUYWZMPLKPEJ-XLMAVXFVSA-N
Molecular formula: C18H32O
Average molar mass: 264.4 g/mol

Names & identifiers

Preferred name: 1-((1R)-1,5-Dimethylhexyl)octahydro-7a-methyl-4H-inden-4-one, (1R,3aR,7aR)-
IUPAC: (1R,3aR,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
English name: (1R,3aR,7aR)-7a-Methyl-1-((R)-6-Methylheptan-2-yl)hexahydro-1H-inden-4(2H)-one
Molecular formula: C18H32O
Molecular weight: 264.45

Names & synonyms

Grundmann's ketone66251-18-1Grundmann's ketone [MI]Grundmann's ketone, (+)-(1R,3aR,7aR)-1-((1R)-1,5-Dimethylhexyl)octahydro-7a-methyl-4H-inden-4-oneUNII-DR7NU6538EDR7NU6538E1-((1R)-1,5-Dimethylhexyl)octahydro-7a-methyl-4H-inden-4-one, (1R,3aR,7aR)-4H-Inden-4-one, 1-((1R)-1,5-dimethylhexyl)octahydro-7a-methyl-, (1R,3aR,7aR)-(1R,3aR,7aR)-1-[(1R)-1,5-Dimethylhexyl]octahydro-7a-methyl-4H-inden-4-oneRefChem:196875(1R,3aR,7aR)-7a-methyl-1-((R)-6-methylheptan-2-yl)hexahydro-1H-inden-4(2H)-one

Show more names

Grundmann’Grundmann's KetoneIntermediate of Edicalcitriol(1R,3aR,7aR)-7a-methyl-1-((R)-6-Methylheptan-2-yl)octahydro-4H-inden-4-one4H-Inden-4-one,1-[(1R)-1,5-dimethylhexyl]- octahydro-7a-methyl-,(1R,3aR,7aR)-

(1R,3aR,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-oneEldecalcitol Impurity 60CHEMBL2063142SCHEMBL13622370ATMUYWZMPLKPEJ-XLMAVXFVSA-NMFCD20266788AC-37899SY268982

Database identifiers

CAS: 66251-18-1
PubChem CID: 10587733
ChEMBL: CHEMBL2063142
UNII: DR7NU6538E
Nikkaji: J501.468I

Properties

Computed structural properties

XLogP: 5.9
Topological polar surface area: 17.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 5
Heavy atoms: 19
Formal charge: 0
Complexity: 320

Physicochemical properties

alpha: 20 · D20 +8.9°
Boiling point: 0.001 · bp0.001 115-120°
Density: 0.921 · 0.921±0.06 g/cm3(Predicted)
solubility: DCM, Ethyl Acetate
form: Oil
color: Clear
FDA UNII: 7 NU6538E · DR7NU6538E

Chemistry & industry

Applications

UsesGrundmann''s Ketone is an intermediate in synthesizing (7Z)-Calcipotriene (C144225), which is an isomeric impurity of Calcipotriene (1442000), a vitamin D3 analogue with low calcemic activity.

UsesIntermediate in the synthesis of vitamin D active compounds.