1.0 2010-04-08 22:13:41 UTC 2019-11-26 03:16:06 UTC FDB018398 Acoradin Constituent of Acorus calamus (sweet flag). Acoradin is found in herbs and spices and root vegetables. Acoradin Bisasaricin C24H32O6 416.5073 416.219888756 1-[2,3-dimethyl-4-(2,4,5-trimethoxyphenyl)cyclobutyl]-2,4,5-trimethoxybenzene 1-[2,3-dimethyl-4-(2,4,5-trimethoxyphenyl)cyclobutyl]-2,4,5-trimethoxybenzene 70280-35-2 COC1=CC(OC)=C(C=C1OC)C1C(C)C(C)C1C1=CC(OC)=C(OC)C=C1OC InChI=1S/C24H32O6/c1-13-14(2)24(16-10-20(28-6)22(30-8)12-18(16)26-4)23(13)15-9-19(27-5)21(29-7)11-17(15)25-3/h9-14,23-24H,1-8H3 WCERJEZPIONOJU-UHFFFAOYSA-N belongs to the class of organic compounds known as cyclobutane lignans. These are lignans with a structure characterized by to phenylpropanoid units coupled together through the C7-C7' and C8-C8' bonds, forming a cyclobutane ring with the C7, C7', C8', and C8 atoms. Cyclobutane lignans Organic compounds Lignans, neolignans and related compounds Cyclobutane lignans Aromatic homomonocyclic compounds Alkyl aryl ethers Anisoles Dibenzylbutane lignans Hydrocarbon derivatives Methoxybenzenes Phenoxy compounds Stilbenes Alkyl aryl ether Anisole Aromatic homomonocyclic compound Benzenoid Cyclobutane lignan skeleton Dibenzylbutane lignan skeleton Ether Hydrocarbon derivative Methoxybenzene Monocyclic benzene moiety Organic oxygen compound Organooxygen compound Phenol ether Phenoxy compound Stilbene logp 4.34 ALOGPS logs -5.39 ALOGPS solubility 1.70e-03 g/l ALOGPS melting_point Mp 101° logp 4.25 ChemAxon pka_strongest_basic -4.1 ChemAxon iupac 1-[2,3-dimethyl-4-(2,4,5-trimethoxyphenyl)cyclobutyl]-2,4,5-trimethoxybenzene ChemAxon average_mass 416.5073 ChemAxon mono_mass 416.219888756 ChemAxon smiles COC1=CC(OC)=C(C=C1OC)C1C(C)C(C)C1C1=CC(OC)=C(OC)C=C1OC ChemAxon formula C24H32O6 ChemAxon inchi InChI=1S/C24H32O6/c1-13-14(2)24(16-10-20(28-6)22(30-8)12-18(16)26-4)23(13)15-9-19(27-5)21(29-7)11-17(15)25-3/h9-14,23-24H,1-8H3 ChemAxon inchikey WCERJEZPIONOJU-UHFFFAOYSA-N ChemAxon polar_surface_area 55.38 ChemAxon refractivity 115.57 ChemAxon polarizability 46.33 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 6 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 16795 Specdb::CMs 159056 Specdb::MsMs 85086 Specdb::MsMs 85087 Specdb::MsMs 85088 Specdb::MsMs 147096 Specdb::MsMs 147097 Specdb::MsMs 147098 Specdb::MsMs 3034889 Specdb::MsMs 3034890 Specdb::MsMs 3034891 Specdb::MsMs 3104669 Specdb::MsMs 3104670 Specdb::MsMs 3104671 HMDB30749 #<Reference:0x000055ce31c35848> Herbs and Spices Unknown generic Root vegetables Unknown generic