(1R,3aR,4S,7aR)-1-[(2S)-1-iodopropan-2-yl]-7a-methyl-octahydro-1H-inden-4-ol

• ChemBase ID: 175772
• Molecular Formular: C13H23IO
• Molecular Mass: 322.22559
• Monoisotopic Mass: 322.07936336
• SMILES: C1C[C@@H]([C@H]2[C@](C1)([C@H](CC2)[C@@H](CI)C)C)O
• Canonical SMILES: IC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CCC[C@@H]2O)C
• InChI: InChI=1S/C13H23IO/c1-9(8-14)10-5-6-11-12(15)4-3-7-13(10,11)2/h9-12,15H,3-8H2,1-2H3/t9-,10-,11+,12+,13-/m1/s1
• InChIKey: UPOCHUQWLLGPLP-NAWOPXAZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 116535-65-0
• PubChem SID: 164231682
• PubChem CID: 11336228

CALCULATED PROPERTIES

• Acid pKa: 19.423426
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.843822
• LogD (pH = 7.4): 3.843822
• Log P: 3.843822
• Molar Refractivity: 72.4027 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: Dichloromethane; Ethyl Acetate
• Apperance: Light Yellow Solid

DETAILS

Toronto Research Chemicals - O236500

Intermediate in the preparation of Calcifediol.

REFERENCES

• Lee, N., et al.: Steroids, 65, 252 (2000)
• Gregorio, C., et al.: J. Steroid Biochem. Mol. Biol., 103, 227 (2000)