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

• ChemBase ID: 175775
• Molecular Formular: C13H23IO
• Molecular Mass: 322.22559
• Monoisotopic Mass: 322.07936336
• SMILES: C1CC([C@]2(C(C1)[C@@H](CC2)[C@@H](CI)C)C)O
• Canonical SMILES: IC[C@H]([C@@H]1CC[C@@]2(C1CCCC2O)C)C
• InChI: InChI=1S/C13H23IO/c1-9(8-14)10-6-7-13(2)11(10)4-3-5-12(13)15/h9-12,15H,3-8H2,1-2H3/t9-,10+,11?,12?,13-/m1/s1
• InChIKey: MFCCXDMJEVDIKD-OVIZCXLRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3aR)-1-[(2S)-1-iodopropan-2-yl]-3a-methyl-octahydro-1H-inden-4-ol
• IUPAC Traditional name: (1R,3aR)-1-[(2S)-1-iodopropan-2-yl]-3a-methyl-octahydroinden-4-ol
• Synonyms: (1R,1'S)-Octahydro-1-(2'-iodo-1'-methylethyl)-7a-methyl-inden-4-ol

Database IDs

• PubChem SID: 164231685
• PubChem CID: 71751279

CALCULATED PROPERTIES

• Acid pKa: 19.706781
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.9217756
• LogD (pH = 7.4): 3.9217758
• Log P: 3.9217758
• Molar Refractivity: 72.3257 cm^3
• Polarizability: 28.737936 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

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

DETAILS

Toronto Research Chemicals - O236920

Intermediate in the preparation of Dihydroxyvitamin D3 and associated metabolites.

REFERENCES

• Cornella, I., et al.: J. Steroid Biochem. Mol. Biol., 89, 19 (2004)
• Gregorio, C., et al.: J. Steroid Biochem. Mol. Biol., 103, 227 (2004)