1.0 2010-04-08 22:10:00 UTC 2019-11-26 03:06:13 UTC FDB012120 3-(1,1-Dimethyl-2-propenyl)-7,8-dimethoxy-2H-1-benzopyran-2-one Isolated from roots of Ruta graveolens (rue). 3-(1,1-Dimethyl-2-propenyl)-7,8-dimethoxy-2H-1-benzopyran-2-one is found in herbs and spices. 3-(1,1-Dimethyl-2-propenyl)-7,8-dimethoxy-2H-1-benzopyran-2-one, 9CI 3-(1,1-Dimethylallyl)-7,8-dimethoxycoumarin C16H18O4 274.3117 274.120509064 7,8-dimethoxy-3-(2-methylbut-3-en-2-yl)-2H-chromen-2-one 7,8-dimethoxy-3-(2-methylbut-3-en-2-yl)chromen-2-one 30310-54-4 COC1=C(OC)C2=C(C=C1)C=C(C(=O)O2)C(C)(C)C=C InChI=1S/C16H18O4/c1-6-16(2,3)11-9-10-7-8-12(18-4)14(19-5)13(10)20-15(11)17/h6-9H,1H2,2-5H3 YSFZHXKUZLVBRX-UHFFFAOYSA-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 Anisoles Heteroaromatic compounds Hydrocarbon derivatives Lactones Organic oxides Oxacyclic compounds Pyranones and derivatives 1-benzopyran Alkyl aryl ether Anisole Aromatic heteropolycyclic compound Benzenoid Benzopyran Coumarin Ether Heteroaromatic compound Hydrocarbon derivative Lactone Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Pyran Pyranone logp 3.72 ALOGPS logs -4.13 ALOGPS solubility 2.03e-02 g/l ALOGPS melting_point Mp 85-86° logp 3.04 ChemAxon pka_strongest_basic -4.6 ChemAxon iupac 7,8-dimethoxy-3-(2-methylbut-3-en-2-yl)-2H-chromen-2-one ChemAxon average_mass 274.3117 ChemAxon mono_mass 274.120509064 ChemAxon smiles COC1=C(OC)C2=C(C=C1)C=C(C(=O)O2)C(C)(C)C=C ChemAxon formula C16H18O4 ChemAxon inchi InChI=1S/C16H18O4/c1-6-16(2,3)11-9-10-7-8-12(18-4)14(19-5)13(10)20-15(11)17/h6-9H,1H2,2-5H3 ChemAxon inchikey YSFZHXKUZLVBRX-UHFFFAOYSA-N ChemAxon polar_surface_area 44.76 ChemAxon refractivity 77.1 ChemAxon polarizability 29.4 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 3 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 19268 Specdb::CMs 164864 Specdb::MsMs 80691 Specdb::MsMs 80692 Specdb::MsMs 80693 Specdb::MsMs 141624 Specdb::MsMs 141625 Specdb::MsMs 141626 Specdb::MsMs 2337964 Specdb::MsMs 2337965 Specdb::MsMs 2337966 Specdb::MsMs 2624438 Specdb::MsMs 2624439 Specdb::MsMs 2624440 HMDB33921 #<Reference:0x000055ce31aaf9b0> Herbs and Spices Unknown generic