1.0 2010-04-08 22:13:43 UTC 2025-11-19 02:11:28 UTC FDB018436 Fragransin B1 Isolated from Myristica fragrans (nutmeg). Fragransin B1 is found in nutmeg and herbs and spices. Fragransin B1 C22H28O7 404.4535 404.18350325 4-[5-(4-hydroxy-3,5-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-2,6-dimethoxyphenol 4-[5-(4-hydroxy-3,5-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-2,6-dimethoxyphenol 112572-55-1 COC1=CC(=CC(OC)=C1O)C1OC(C(C)C1C)C1=CC(OC)=C(O)C(OC)=C1 InChI=1S/C22H28O7/c1-11-12(2)22(14-9-17(27-5)20(24)18(10-14)28-6)29-21(11)13-7-15(25-3)19(23)16(8-13)26-4/h7-12,21-24H,1-6H3 CAUANPLJFMVCHO-UHFFFAOYSA-N belongs to the class of organic compounds known as 7,7'-epoxylignans. These are lignans with a structure based on a 2,5-diaryl-3, 4-dimethyltetrahydrofuran skeleton. 7,7'-epoxylignans Organic compounds Lignans, neolignans and related compounds Furanoid lignans Tetrahydrofuran lignans Aromatic heteromonocyclic compounds Alkyl aryl ethers Anisoles Dialkyl ethers Dibenzylbutane lignans Dimethoxybenzenes Hydrocarbon derivatives Methoxyphenols Oxacyclic compounds Phenoxy compounds Tetrahydrofurans 7,7p-epoxylignan Alkyl aryl ether Anisole Aromatic heteromonocyclic compound Benzenoid Dialkyl ether Dibenzylbutane lignan skeleton Dimethoxybenzene Ether Hydrocarbon derivative M-dimethoxybenzene Methoxybenzene Methoxyphenol Monocyclic benzene moiety Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Phenol Phenol ether Phenoxy compound Tetrahydrofuran logp 3.34 ALOGPS logs -4.53 ALOGPS solubility 1.20e-02 g/l ALOGPS melting_point Mp 100-102° logp 3.59 ChemAxon pka_strongest_acidic 9 ChemAxon pka_strongest_basic -4 ChemAxon iupac 4-[5-(4-hydroxy-3,5-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-2,6-dimethoxyphenol ChemAxon average_mass 404.4535 ChemAxon mono_mass 404.18350325 ChemAxon smiles COC1=CC(=CC(OC)=C1O)C1OC(C(C)C1C)C1=CC(OC)=C(O)C(OC)=C1 ChemAxon formula C22H28O7 ChemAxon inchi InChI=1S/C22H28O7/c1-11-12(2)22(14-9-17(27-5)20(24)18(10-14)28-6)29-21(11)13-7-15(25-3)19(23)16(8-13)26-4/h7-12,21-24H,1-6H3 ChemAxon inchikey CAUANPLJFMVCHO-UHFFFAOYSA-N ChemAxon polar_surface_area 86.61 ChemAxon refractivity 107.88 ChemAxon polarizability 43.73 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 7 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 12366 Specdb::CMs 46170 Specdb::CMs 167085 Specdb::MsMs 98988 Specdb::MsMs 98989 Specdb::MsMs 98990 Specdb::MsMs 164052 Specdb::MsMs 164053 Specdb::MsMs 164054 Specdb::MsMs 452148 Specdb::MsMs 452149 Specdb::MsMs 452150 Specdb::MsMs 452151 Specdb::MsMs 2461606 Specdb::MsMs 2461607 Specdb::MsMs 2461608 Specdb::MsMs 2477882 Specdb::MsMs 2477883 Specdb::MsMs 2477884 HMDB38953 #<Reference:0x000055ce333b2e30> Herbs and Spices Unknown generic Nutmeg Type 1 specific Myristica fragrans 51089