1.0 2010-04-08 22:15:08 UTC 2019-11-26 03:19:12 UTC FDB020611 (R)-7'-O-Methylmarmin Constituent of Citrus hassaku and Aegle marmelos (bael fruit). (R)-7'-O-Methylmarmin is found in citrus. (R)-7'-O-Methylmarmin 7'-O-Methylmarmin C20H26O5 346.4174 346.178023942 7-{[(2E)-6-hydroxy-7-methoxy-3,7-dimethyloct-2-en-1-yl]oxy}-2H-chromen-2-one 7-{[(2E)-6-hydroxy-7-methoxy-3,7-dimethyloct-2-en-1-yl]oxy}chromen-2-one 144424-82-8 COC(C)(C)C(O)CC\C(C)=C\COC1=CC=C2C=CC(=O)OC2=C1 InChI=1S/C20H26O5/c1-14(5-9-18(21)20(2,3)23-4)11-12-24-16-8-6-15-7-10-19(22)25-17(15)13-16/h6-8,10-11,13,18,21H,5,9,12H2,1-4H3/b14-11+ HODOWBFKRLQCBH-SDNWHVSQSA-N belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one). Coumarins and derivatives Organic compounds Phenylpropanoids and polyketides Coumarins and derivatives Aromatic heteropolycyclic compounds 1-benzopyrans Alkyl aryl ethers Benzenoids Dialkyl ethers Fatty alcohols Heteroaromatic compounds Hydrocarbon derivatives Lactones Organic oxides Oxacyclic compounds Pyranones and derivatives Secondary alcohols 1-benzopyran Alcohol Alkyl aryl ether Aromatic heteropolycyclic compound Benzenoid Benzopyran Coumarin Dialkyl ether Ether Fatty acyl Fatty alcohol Heteroaromatic compound Hydrocarbon derivative Lactone Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Pyran Pyranone Secondary alcohol logp 4.01 ALOGPS logs -4.79 ALOGPS solubility 5.57e-03 g/l ALOGPS melting_point Mp 65° logp 3.15 ChemAxon pka_strongest_acidic 14 ChemAxon pka_strongest_basic -3.2 ChemAxon iupac 7-{[(2E)-6-hydroxy-7-methoxy-3,7-dimethyloct-2-en-1-yl]oxy}-2H-chromen-2-one ChemAxon average_mass 346.4174 ChemAxon mono_mass 346.178023942 ChemAxon smiles COC(C)(C)C(O)CC\C(C)=C\COC1=CC=C2C=CC(=O)OC2=C1 ChemAxon formula C20H26O5 ChemAxon inchi InChI=1S/C20H26O5/c1-14(5-9-18(21)20(2,3)23-4)11-12-24-16-8-6-15-7-10-19(22)25-17(15)13-16/h6-8,10-11,13,18,21H,5,9,12H2,1-4H3/b14-11+ ChemAxon inchikey HODOWBFKRLQCBH-SDNWHVSQSA-N ChemAxon polar_surface_area 64.99 ChemAxon refractivity 98.03 ChemAxon polarizability 38.67 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 4 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 20437 Specdb::CMs 46971 Specdb::CMs 146114 Specdb::MsMs 311512 Specdb::MsMs 311513 Specdb::MsMs 311514 Specdb::MsMs 356530 Specdb::MsMs 356531 Specdb::MsMs 356532 Specdb::MsMs 2839830 Specdb::MsMs 2839831 Specdb::MsMs 2839832 Specdb::MsMs 2869038 Specdb::MsMs 2869039 Specdb::MsMs 2869040 HMDB40795 #<Reference:0x000055ce31bfec58> Citrus Unknown generic