16-O-Methylcafestol

16-O-Methylcafestol is a diterpene that has been found in robusta (C. canephora) coffee beans. It has been used as a marker for robusta contamination and or adulteration of Arabica (C. arabica) roast coffee grounds in commercial production.Formal Name: (3bS,5aS,7R,8R,10aR,10bS)-3b,4,5,6,7,8,9,10,10a,10b,11,12-dodecahydro-7-methoxy-10b-methyl-5a,8-methano-5aH-cyclohepta[5,6]naphtho[2,1-b]furan-7-methanol. CAS Number: 108214-28-4. Molecular Formula: C21H30O3. Formula Weight: 330.5. Purity: >98%. Formulation: (Request formulation change), A crystalline solid. Solubility: DMF: 12 mg/mL, DMF:PBS (pH 7.2) (1:50): 0.02 mg/mL, DMSO: 5 mg/mL, Ethanol: 5 mg/mL. lambdamax: 225 nm. SMILES: OC[C@@]1(OC)C[C@]23[C@](CC[C@]1([H])C3)([H])[C@@](CCC4=C5C=CO4)(C)[C@]5([H])CC2. InChi Code: InChI=1S/C21H30O3/c1-19-8-6-17-15(7-10-24-17)16(19)5-9-20-11-14(3-4-18(19)20)21(12-20,13-22)23-2/h7,10,14,16,18,22H,3-6,8-9,11-13H2,1-2H3/t14-,16-,18+,19-,20+,21+/m1/s1. InChi Key: BDVVNPOGDNWUOI-GVOJMRIRSA-N.