1.0 2011-03-17 23:27:40 UTC 2025-11-19 02:39:14 UTC FDB021713 Phytuberol Phytuberol is a member of the class of compounds known as sesquiterpenoids. Sesquiterpenoids are terpenes with three consecutive isoprene units. Phytuberol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Phytuberol can be found in potato, which makes phytuberol a potential biomarker for the consumption of this food product. Phytuberol C15H24O3 252.3493 252.172544634 2-{5,8-dimethyl-2,6-dioxatricyclo[6.4.0.0¹,⁵]dodec-3-en-11-yl}propan-2-ol 2-{5,8-dimethyl-2,6-dioxatricyclo[6.4.0.0¹,⁵]dodec-3-en-11-yl}propan-2-ol 56857-64-8 CC(C)(O)C1CCC2(C)COC3(C)C=COC23C1 InChI=1S/C15H24O3/c1-12(2,16)11-5-6-13(3)10-18-14(4)7-8-17-15(13,14)9-11/h7-8,11,16H,5-6,9-10H2,1-4H3 ZOEXGOVAOFIZLY-UHFFFAOYSA-N belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Sesquiterpenoids Organic compounds Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Aliphatic heteropolycyclic compounds Dialkyl ethers Dihydrofurans Furofurans Hydrocarbon derivatives Oxacyclic compounds Tertiary alcohols Tetrahydrofurans Alcohol Aliphatic heteropolycyclic compound Dialkyl ether Dihydrofuran Ether Furofuran Hydrocarbon derivative Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Sesquiterpenoid Tertiary alcohol Tetrahydrofuran logp 2.60 ALOGPS logs -3.20 ALOGPS solubility 1.60e-01 g/l ALOGPS logp 1.88 ChemAxon pka_strongest_acidic 15.06 ChemAxon pka_strongest_basic -2.8 ChemAxon iupac 2-{5,8-dimethyl-2,6-dioxatricyclo[6.4.0.0¹,⁵]dodec-3-en-11-yl}propan-2-ol ChemAxon average_mass 252.3493 ChemAxon mono_mass 252.172544634 ChemAxon smiles CC(C)(O)C1CCC2(C)COC3(C)C=COC23C1 ChemAxon formula C15H24O3 ChemAxon inchi InChI=1S/C15H24O3/c1-12(2,16)11-5-6-13(3)10-18-14(4)7-8-17-15(13,14)9-11/h7-8,11,16H,5-6,9-10H2,1-4H3 ChemAxon inchikey ZOEXGOVAOFIZLY-UHFFFAOYSA-N ChemAxon polar_surface_area 38.69 ChemAxon refractivity 69.99 ChemAxon polarizability 28.17 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 3 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 1303516 Specdb::MsMs 1303517 Specdb::MsMs 1303518 Specdb::MsMs 1418077 Specdb::MsMs 1418078 Specdb::MsMs 1418079 Specdb::MsMs 3606796 Specdb::MsMs 3606797 Specdb::MsMs 3606798 Specdb::MsMs 3606799 Specdb::MsMs 3606800 Specdb::MsMs 3606801 Potato Type 1 specific Solanum tuberosum 4113