(1R,3aR)-1-[(2S)-1-iodopropan-2-yl]-3a-methyl-octahydro-1H-inden-4-one

• ChemBase ID: 175776
• Molecular Formular: C13H21IO
• Molecular Mass: 320.20971
• Monoisotopic Mass: 320.06371329
• SMILES: C1CC(=O)[C@]2(C(C1)[C@@H](CC2)[C@@H](CI)C)C
• Canonical SMILES: IC[C@H]([C@@H]1CC[C@@]2(C1CCCC2=O)C)C
• InChI: InChI=1S/C13H21IO/c1-9(8-14)10-6-7-13(2)11(10)4-3-5-12(13)15/h9-11H,3-8H2,1-2H3/t9-,10+,11?,13-/m1/s1
• InChIKey: FGFOBTXOTMBRFU-FIOVSDBCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3aR)-1-[(2S)-1-iodopropan-2-yl]-3a-methyl-octahydro-1H-inden-4-one
• IUPAC Traditional name: (1R,3aR)-1-[(2S)-1-iodopropan-2-yl]-3a-methyl-hexahydro-1H-inden-4-one
• Synonyms: [1R-[1α(S*),3aβ,7aα]]-Octahydro-1-(2-iodo-1-methylethyl)-7a-methyl-H-inden-4-one; (1R,1'S)-Octahydro-1-(2'-iodo-1'-methylethyl)-7a-methyl-inden-4-one

Database IDs

• CAS Number: 145372-32-3
• PubChem SID: 164231686
• PubChem CID: 71751280

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.4853034
• LogD (pH = 7.4): 4.4853034
• Log P: 4.4853034
• Molar Refractivity: 71.5034 cm^3
• Polarizability: 28.203474 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate; Methanol
• Apperance: Off-White Solid

DETAILS

Toronto Research Chemicals - O236925

Intermediate in the preparation of Dihydroxyvitamin D3 and associated metabolites.