1.0 2010-04-08 22:09:19 UTC 2019-11-26 03:04:10 UTC FDB010830 3-(1,1-Dimethylallyl)scopoletin 7-glucoside Constituent of Ruta graveolens (rue). 3-(1,1-Dimethylallyl)scopoletin 7-glucoside is found in herbs and spices. 3-(1,1-Dimethylallyl)scopoletin 7-glucoside 3-(1,1-Dimethylallyl)scopoletin 7-O-b-D-glucopyranoside C21H26O9 422.4257 422.15768243 6-methoxy-3-(2-methylbut-3-en-2-yl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H-chromen-2-one 6-methoxy-3-(2-methylbut-3-en-2-yl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-2-one 208333-72-6 COC1=CC2=C(OC(=O)C(=C2)C(C)(C)C=C)C=C1OC1OC(CO)C(O)C(O)C1O InChI=1S/C21H26O9/c1-5-21(2,3)11-6-10-7-13(27-4)14(8-12(10)28-19(11)26)29-20-18(25)17(24)16(23)15(9-22)30-20/h5-8,15-18,20,22-25H,1,9H2,2-4H3 USJIZVPRNYRDEY-UHFFFAOYSA-N belongs to the class of organic compounds known as coumarin glycosides. These are aromatic compounds containing a carbohydrate moiety glycosidically bound to a coumarin moiety. Coumarin glycosides Organic compounds Phenylpropanoids and polyketides Coumarins and derivatives Coumarin glycosides Aromatic heteropolycyclic compounds 1-benzopyrans Acetals Alkyl aryl ethers Anisoles Heteroaromatic compounds Hexoses Hydrocarbon derivatives Lactones O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Phenolic glycosides Polyols Primary alcohols Pyranones and derivatives Secondary alcohols 1-benzopyran Acetal Alcohol Alkyl aryl ether Anisole Aromatic heteropolycyclic compound Benzenoid Benzopyran Coumarin o-glycoside Coumarin-7-o-glycoside Ether Glycosyl compound Heteroaromatic compound Hexose monosaccharide Hydrocarbon derivative Lactone Monosaccharide O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenolic glycoside Polyol Primary alcohol Pyran Pyranone Secondary alcohol logp 0.90 ALOGPS logs -2.49 ALOGPS solubility 1.37e+00 g/l ALOGPS melting_point Mp 112-114° logp 0.62 ChemAxon pka_strongest_acidic 12.2 ChemAxon pka_strongest_basic -3 ChemAxon iupac 6-methoxy-3-(2-methylbut-3-en-2-yl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H-chromen-2-one ChemAxon average_mass 422.4257 ChemAxon mono_mass 422.15768243 ChemAxon smiles COC1=CC2=C(OC(=O)C(=C2)C(C)(C)C=C)C=C1OC1OC(CO)C(O)C(O)C1O ChemAxon formula C21H26O9 ChemAxon inchi InChI=1S/C21H26O9/c1-5-21(2,3)11-6-10-7-13(27-4)14(8-12(10)28-19(11)26)29-20-18(25)17(24)16(23)15(9-22)30-20/h5-8,15-18,20,22-25H,1,9H2,2-4H3 ChemAxon inchikey USJIZVPRNYRDEY-UHFFFAOYSA-N ChemAxon polar_surface_area 134.91 ChemAxon refractivity 104.76 ChemAxon polarizability 42.88 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 8 ChemAxon donor_count 4 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 26423 Specdb::CMs 42996 Specdb::CMs 174152 Specdb::MsMs 60639 Specdb::MsMs 60640 Specdb::MsMs 60641 Specdb::MsMs 116997 Specdb::MsMs 116998 Specdb::MsMs 116999 Specdb::MsMs 2314094 Specdb::MsMs 2314095 Specdb::MsMs 2314096 Specdb::MsMs 2620697 Specdb::MsMs 2620698 Specdb::MsMs 2620699 HMDB32853 #<Reference:0x00007f093c19cb10> Herbs and Spices Unknown generic