(1R,3aR)-1-[(2S)-1-iodopropan-2-yl]-3a-methyl-2,3,3a,6,7,7a-hexahydro-1H-inden-4-yl trifluoromethanesulfonate

• ChemBase ID: 169915
• Molecular Formular: C14H20F3IO3S
• Molecular Mass: 452.2714796
• Monoisotopic Mass: 452.01299816
• SMILES: C1C=C([C@]2(C(C1)[C@@H](CC2)[C@@H](CI)C)C)OS(=O)(=O)C(F)(F)F
• Canonical SMILES: IC[C@H]([C@@H]1CC[C@@]2(C1CCC=C2OS(=O)(=O)C(F)(F)F)C)C
• InChI: InChI=1S/C14H20F3IO3S/c1-9(8-18)10-6-7-13(2)11(10)4-3-5-12(13)21-22(19,20)14(15,16)17/h5,9-11H,3-4,6-8H2,1-2H3/t9-,10+,11?,13-/m1/s1
• InChIKey: PCIJUJJHXZXOQM-FIOVSDBCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3aR)-1-[(2S)-1-iodopropan-2-yl]-3a-methyl-2,3,3a,6,7,7a-hexahydro-1H-inden-4-yl trifluoromethanesulfonate
• IUPAC Traditional name: (1R,3aR)-1-[(2S)-1-iodopropan-2-yl]-3a-methyl-1,2,3,6,7,7a-hexahydroinden-4-yl trifluoromethanesulfonate
• Synonyms: 1,1,1-Trifluoro-methanesulfonic Acid (1R,3aR,7aR)-2,3,3a,6,7,7a-Hexahydro-1-[(1S)-2-iodo-1-methylethyl]-7a-methyl-1H-inden-4-yl Ester; 2,3,3a,6,7,7a-Hexahydro-2S,7a-dimethyl-4-hydroxy-indene-1R-(1'-iodo)ethane 4-O-Trifluoromethylsulfonate

Database IDs

• CAS Number: 145372-33-4
• PubChem SID: 162264047
• PubChem CID: 71317221

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.634094
• LogD (pH = 7.4): 5.634094
• Log P: 5.634094
• Molar Refractivity: 87.022 cm^3
• Polarizability: 34.354656 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate; Methanol
• Apperance: Light Yellow Oil

DETAILS

Toronto Research Chemicals - H293940

Intermediate in the preparation of Dihydroxyvitamin D3 and associated metabolites.