1.0 2019-08-26 16:59:39 UTC 2019-11-26 03:24:12 UTC FDB093479 DIMBOA dihexose C15H19NO9 357.315 357.105981196 (2R)-2-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-7-methoxy-3,4-dihydro-2H-1,4-benzoxazin-3-one (2R)-2-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-7-methoxy-2H-1,4-benzoxazin-3-one COC1=CC=C2NC(=O)C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC2=C1 InChI=1S/C15H19NO9/c1-22-6-2-3-7-8(4-6)23-15(13(21)16-7)25-14-12(20)11(19)10(18)9(5-17)24-14/h2-4,9-12,14-15,17-20H,5H2,1H3,(H,16,21)/t9-,10-,11+,12-,14+,15?/m1/s1 PMBZSEOAOIYRMW-XGHDNVSXSA-N belongs to the class of organic compounds known as benzoxazinones. These are organic compounds containing a benzene fused to an oxazine ring (a six-member aliphatic ring with four carbon atoms, one oxygen atom, and one nitrogen atom) bearing a ketone group. Benzoxazinones Organic compounds Organoheterocyclic compounds Benzoxazines Benzoxazinones Aromatic heteropolycyclic compounds Acetals Alkyl aryl ethers Anisoles Azacyclic compounds Benzomorpholines Carbonyl compounds Disaccharides Hydrocarbon derivatives Hydroxamic acids O-glycosyl compounds Organic oxides Organonitrogen compounds Organopnictogen compounds Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols Acetal Alcohol Alkyl aryl ether Anisole Aromatic heteropolycyclic compound Azacycle Benzenoid Benzomorpholine Benzoxazinone Carbonyl group Carboxylic acid derivative Disaccharide Ether Glycosyl compound Hydrocarbon derivative Hydroxamic acid O-glycosyl compound Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Oxacycle Oxane Oxazinane Polyol Primary alcohol Secondary alcohol logp -1.58 ALOGPS logs -1.13 ALOGPS solubility 4.01e+01 g/l ALOGPS logp -3.6 ChemAxon pka_strongest_acidic 7.85 ChemAxon pka_strongest_basic -3 ChemAxon iupac (2R)-2-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-7-methoxy-3,4-dihydro-2H-1,4-benzoxazin-3-one ChemAxon average_mass 357.315 ChemAxon mono_mass 357.105981196 ChemAxon smiles COC1=CC=C2NC(=O)C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC2=C1 ChemAxon formula C15H19NO9 ChemAxon inchi InChI=1S/C15H19NO9/c1-22-6-2-3-7-8(4-6)23-15(13(21)16-7)25-14-12(20)11(19)10(18)9(5-17)24-14/h2-4,9-12,14-15,17-20H,5H2,1H3,(H,16,21)/t9-,10-,11+,12-,14+,15?/m1/s1 ChemAxon inchikey PMBZSEOAOIYRMW-XGHDNVSXSA-N ChemAxon polar_surface_area 237.53 ChemAxon refractivity 113.3 ChemAxon polarizability 49.2 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 15 ChemAxon donor_count 8 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 3609103 Specdb::MsMs 3609104 Specdb::MsMs 3609105 Specdb::MsMs 3609106 Specdb::MsMs 3609107 Specdb::MsMs 3609108 Amaranth Type 1 specific Amaranthus 3564 Annual wild rice Type 1 specific Zizania aquatica 75727 Barley Type 1 specific Hordeum vulgare 4513 Breakfast cereal Type 2 specific Bulgur Type 2 specific Cereals and cereal products Unknown generic Common buckwheat Type 1 specific Fagopyrum esculentum 3617 Common wheat Type 1 specific Triticum aestivum 4565 Corn Type 1 specific Zea mays 4577 Flour Type 2 specific Hard wheat Type 1 specific Triticum durum 4567 Millet Type 1 specific Panicum miliaceum 4540 Oat Type 1 specific Avena sativa 4498 Oriental wheat Type 1 specific Triticum turanicum 376534 Quinoa Type 1 specific Chenopodium quinoa 63459 Red rice Type 1 specific Oryza rufipogon 4529 Rice Type 1 specific Oryza sativa 4530 Rye Type 1 specific Secale cereale 4550 Sorghum Type 1 specific Sorghum bicolor 4558 Soy bean Type 1 specific Glycine max 3847 Spelt Type 1 specific Triticum spelta 58933 Tartary buckwheat Type 1 specific Fagopyrum tataricum 62330 Teff Type 1 specific Eragrostis tef 110835 Triticale Type 1 specific X Triticosecale rimpaui Wheat Type 1 specific Triticum 4564 Wild rice Type 1 specific Zizania 15949