1.0 2010-04-08 22:11:47 UTC 2019-11-26 03:11:29 UTC FDB015348 Macelignan Constituent of Myristica fragrans (nutmeg). Macelignan is found in herbs and spices. Anwulignan Calophyn Macelignan C20H24O4 328.4022 328.167459256 4-[3-(2H-1,3-benzodioxol-5-ylmethyl)-2-methylbutyl]-2-methoxyphenol macelignan 107534-93-0 COC1=C(O)C=CC(CC(C)C(C)CC2=CC3=C(OCO3)C=C2)=C1 InChI=1S/C20H24O4/c1-13(8-15-4-6-17(21)19(10-15)22-3)14(2)9-16-5-7-18-20(11-16)24-12-23-18/h4-7,10-11,13-14,21H,8-9,12H2,1-3H3 QDDILOVMGWUNGD-UHFFFAOYSA-N belongs to the class of organic compounds known as dibenzylbutane lignans. These are lignan compounds containing a 2,3-dibenzylbutane moiety. Dibenzylbutane lignans Organic compounds Lignans, neolignans and related compounds Dibenzylbutane lignans Aromatic heteropolycyclic compounds 1-hydroxy-2-unsubstituted benzenoids Acetals Alkyl aryl ethers Anisoles Benzodioxoles Hydrocarbon derivatives Methoxybenzenes Methoxyphenols Oxacyclic compounds Phenoxy compounds Phenylpropanes 1-hydroxy-2-unsubstituted benzenoid Acetal Alkyl aryl ether Anisole Aromatic heteropolycyclic compound Benzenoid Benzodioxole Dibenzylbutane lignan skeleton Ether Hydrocarbon derivative Methoxybenzene Methoxyphenol Monocyclic benzene moiety Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Phenol Phenol ether Phenoxy compound Phenylpropane logp 4.86 ALOGPS logs -5.06 ALOGPS solubility 2.85e-03 g/l ALOGPS melting_point Mp 70-72° logp 5.13 ChemAxon pka_strongest_acidic 10.28 ChemAxon pka_strongest_basic -4.5 ChemAxon iupac 4-[3-(2H-1,3-benzodioxol-5-ylmethyl)-2-methylbutyl]-2-methoxyphenol ChemAxon average_mass 328.4022 ChemAxon mono_mass 328.167459256 ChemAxon smiles COC1=C(O)C=CC(CC(C)C(C)CC2=CC3=C(OCO3)C=C2)=C1 ChemAxon formula C20H24O4 ChemAxon inchi InChI=1S/C20H24O4/c1-13(8-15-4-6-17(21)19(10-15)22-3)14(2)9-16-5-7-18-20(11-16)24-12-23-18/h4-7,10-11,13-14,21H,8-9,12H2,1-3H3 ChemAxon inchikey QDDILOVMGWUNGD-UHFFFAOYSA-N ChemAxon polar_surface_area 47.92 ChemAxon refractivity 92.91 ChemAxon polarizability 36.12 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 4 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 10422 Specdb::CMs 44883 Specdb::CMs 167720 Specdb::MsMs 68016 Specdb::MsMs 68017 Specdb::MsMs 68018 Specdb::MsMs 125961 Specdb::MsMs 125962 Specdb::MsMs 125963 Specdb::MsMs 452046 Specdb::MsMs 452047 Specdb::MsMs 2375726 Specdb::MsMs 2375727 Specdb::MsMs 2375728 Specdb::MsMs 2560065 Specdb::MsMs 2560066 Specdb::MsMs 2560067 HMDB36459 #<Reference:0x000055ce30f5a060> #<Reference:0x000055ce30f59de0> #<Reference:0x000055ce30f59b60> Herbs and Spices Unknown generic