methyl (5R)-5-[(1S,3aR)-3a-methyl-4-(trifluoromethanesulfonyloxy)-2,3,3a,6,7,7a-hexahydro-1H-inden-1-yl]hexanoate

• ChemBase ID: 169916
• Molecular Formular: C18H27F3O5S
• Molecular Mass: 412.4641896
• Monoisotopic Mass: 412.15312962
• SMILES: C1C=C([C@]2(C(C1)[C@@H](CC2)[C@@H](CCCC(=O)OC)C)C)OS(=O)(=O)C(F)(F)F
• Canonical SMILES: COC(=O)CCC[C@H]([C@@H]1CC[C@@]2(C1CCC=C2OS(=O)(=O)C(F)(F)F)C)C
• InChI: InChI=1S/C18H27F3O5S/c1-12(6-4-9-16(22)25-3)13-10-11-17(2)14(13)7-5-8-15(17)26-27(23,24)18(19,20)21/h8,12-14H,4-7,9-11H2,1-3H3/t12-,13+,14?,17-/m1/s1
• InChIKey: MDZIAFLQFXRYAI-DVJFUJMWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (5R)-5-[(1S,3aR)-3a-methyl-4-(trifluoromethanesulfonyloxy)-2,3,3a,6,7,7a-hexahydro-1H-inden-1-yl]hexanoate
• IUPAC Traditional name: methyl (5R)-5-[(1S,3aR)-3a-methyl-4-(trifluoromethanesulfonyloxy)-1,2,3,6,7,7a-hexahydroinden-1-yl]hexanoate
• Synonyms: (δR,1R,3aR,7aR)-2,3,3a,6,7,7a-Hexahydro-δ,7a-dimethyl-4-[[(trifluoromethyl)sulfonyl]oxy]-1H-indene-1-pentanoic Acid Methyl Ester; 2,3,3a,6,7,7a-Hexahydro-5',7a-dimethyl-4-hydroxy-indene-(1R)-1'-pentanoic Acid Methyl Ester 4-O-Trifluoromethanesulfonate

Database IDs

• CAS Number: 145372-34-5
• PubChem SID: 162264048
• PubChem CID: 71317222

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.1818123
• LogD (pH = 7.4): 5.1818123
• Log P: 5.1818123
• Molar Refractivity: 94.1246 cm^3
• Polarizability: 37.24529 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Light Yellow Oil

DETAILS

Toronto Research Chemicals - H293950

Intermediate in the preparation of Dihydroxyvitamin D3 and associated metabolites.