1.0 2010-04-08 22:06:30 UTC 2025-11-18 22:58:02 UTC FDB005023 Braylin Braylin is a member of the class of compounds known as angular pyranocoumarins. Angular pyranocoumarins are organic compounds containing a pyran (or a hydrogenated derivative) angularly fused to a coumarin moiety. Braylin is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Braylin can be found in lemon, mandarin orange (clementine, tangerine), and sweet orange, which makes braylin a potential biomarker for the consumption of these food products. C15H14O4 258.2693 258.089208936 6-methoxy-8,8-dimethyl-2H,8H-pyrano[2,3-h]chromen-2-one 6-methoxy-8,8-dimethylpyrano[2,3-h]chromen-2-one COC1=CC2=C(OC(=O)C=C2)C2=C1OC(C)(C)C=C2 InChI=1S/C15H14O4/c1-15(2)7-6-10-13-9(4-5-12(16)18-13)8-11(17-3)14(10)19-15/h4-8H,1-3H3 UOFNVZWWIXXTMZ-UHFFFAOYSA-N belongs to the class of organic compounds known as angular pyranocoumarins. These are organic compounds containing a pyran (or a hydrogenated derivative) angularly fused to a coumarin moiety. Angular pyranocoumarins Organic compounds Phenylpropanoids and polyketides Coumarins and derivatives Pyranocoumarins Aromatic heteropolycyclic compounds 2,2-dimethyl-1-benzopyrans Alkyl aryl ethers Anisoles Heteroaromatic compounds Hydrocarbon derivatives Lactones Organic oxides Oxacyclic compounds Pyranochromenes Pyranones and derivatives 1-benzopyran 2,2-dimethyl-1-benzopyran Alkyl aryl ether Angular pyranocoumarin Anisole Aromatic heteropolycyclic compound Benzenoid Benzopyran Ether Heteroaromatic compound Hydrocarbon derivative Lactone Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Pyran Pyranochromene Pyranone logp 3.03 ALOGPS logs -4.08 ALOGPS solubility 2.17e-02 g/l ALOGPS logp 2.53 ChemAxon pka_strongest_basic -4.6 ChemAxon iupac 6-methoxy-8,8-dimethyl-2H,8H-pyrano[2,3-h]chromen-2-one ChemAxon average_mass 258.2693 ChemAxon mono_mass 258.089208936 ChemAxon smiles COC1=CC2=C(OC(=O)C=C2)C2=C1OC(C)(C)C=C2 ChemAxon formula C15H14O4 ChemAxon inchi InChI=1S/C15H14O4/c1-15(2)7-6-10-13-9(4-5-12(16)18-13)8-11(17-3)14(10)19-15/h4-8H,1-3H3 ChemAxon inchikey UOFNVZWWIXXTMZ-UHFFFAOYSA-N ChemAxon polar_surface_area 44.76 ChemAxon refractivity 72.41 ChemAxon polarizability 26.77 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 3 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 94959 Specdb::MsMs 94960 Specdb::MsMs 94961 Specdb::MsMs 159111 Specdb::MsMs 159112 Specdb::MsMs 159113 Specdb::MsMs 3601256 Specdb::MsMs 3601257 Specdb::MsMs 3601258 Specdb::MsMs 3601259 Specdb::MsMs 3601260 Specdb::MsMs 3601261 Lemon Type 1 specific Citrus limon 2708 Mandarin orange (Clementine, Tangerine) Type 1 specific Citrus reticulata 85571 Sweet orange Type 1 specific Citrus sinensis 2711