1.0 2010-04-08 22:10:54 UTC 2019-11-26 03:09:01 UTC FDB013767 Heliannuol C Constituent of Helianthus annuus (sunflower). Heliannuol C is found in sunflower and fats and oils. (-)-Heliannuol C C15H20O3 248.3175 248.141244506 5-ethenyl-2,2,8-trimethyl-2,3,4,5-tetrahydro-1-benzoxepine-3,7-diol 5-ethenyl-2,2,8-trimethyl-4,5-dihydro-3H-1-benzoxepine-3,7-diol 161730-08-1 CC1=CC2=C(C=C1O)C(CC(O)C(C)(C)O2)C=C InChI=1S/C15H20O3/c1-5-10-7-14(17)15(3,4)18-13-6-9(2)12(16)8-11(10)13/h5-6,8,10,14,16-17H,1,7H2,2-4H3 DYXGWEYZDXILMS-UHFFFAOYSA-N belongs to the class of organic compounds known as benzoxepines. These are organic compounds containing a benzene ring fused to an oxepine ring (an unsaturated seven-membered heterocycle with one oxygen atom replacing a carbon atom). Benzoxepines Organic compounds Organoheterocyclic compounds Benzoxepines Aromatic heteropolycyclic compounds 1-hydroxy-2-unsubstituted benzenoids Alkyl aryl ethers Hydrocarbon derivatives Oxacyclic compounds Secondary alcohols 1-hydroxy-2-unsubstituted benzenoid Alcohol Alkyl aryl ether Aromatic heteropolycyclic compound Benzenoid Benzoxepine Ether Hydrocarbon derivative Organic oxygen compound Organooxygen compound Oxacycle Secondary alcohol logp 2.75 ALOGPS logs -2.44 ALOGPS solubility 8.99e-01 g/l ALOGPS logp 3 ChemAxon pka_strongest_acidic 10.18 ChemAxon pka_strongest_basic -3.3 ChemAxon iupac 5-ethenyl-2,2,8-trimethyl-2,3,4,5-tetrahydro-1-benzoxepine-3,7-diol ChemAxon average_mass 248.3175 ChemAxon mono_mass 248.141244506 ChemAxon smiles CC1=CC2=C(C=C1O)C(CC(O)C(C)(C)O2)C=C ChemAxon formula C15H20O3 ChemAxon inchi InChI=1S/C15H20O3/c1-5-10-7-14(17)15(3,4)18-13-6-9(2)12(16)8-11(10)13/h5-6,8,10,14,16-17H,1,7H2,2-4H3 ChemAxon inchikey DYXGWEYZDXILMS-UHFFFAOYSA-N ChemAxon polar_surface_area 49.69 ChemAxon refractivity 71.67 ChemAxon polarizability 27.63 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 3 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 17232 Specdb::CMs 44209 Specdb::CMs 156285 Specdb::MsMs 58995 Specdb::MsMs 58996 Specdb::MsMs 58997 Specdb::MsMs 115035 Specdb::MsMs 115036 Specdb::MsMs 115037 Specdb::MsMs 2732457 Specdb::MsMs 2732458 Specdb::MsMs 2732459 Specdb::MsMs 2976563 Specdb::MsMs 2976564 Specdb::MsMs 2976565 HMDB35131 #<Reference:0x000055ce306d7578> Fats and oils Unknown generic Sunflower Type 1 specific Helianthus annuus 4232