1.0 2010-04-08 22:15:34 UTC 2019-11-26 03:20:06 UTC FDB021245 Salfredin B11 Constituent of the seeds of Nigella sativa (black cumin). Salfredin B11 is found in herbs and spices. 2,8-Dihydro-5-hydroxy-2,2-dimethyl-6H-furo[3,4-g]-1-benzopyran-6-one, 9CI C13H12O4 232.232 232.073558872 5-hydroxy-2,2-dimethyl-2H,6H,8H-furo[3,4-g]chromen-6-one 5-hydroxy-2,2-dimethyl-8H-furo[3,4-g]chromen-6-one 165467-63-0 CC1(C)OC2=C(C=C1)C(O)=C1C(=O)OCC1=C2 InChI=1S/C13H12O4/c1-13(2)4-3-8-9(17-13)5-7-6-16-12(15)10(7)11(8)14/h3-5,14H,6H2,1-2H3 ZYOUEEMPKPNVQW-UHFFFAOYSA-N belongs to the class of organic compounds known as 2,2-dimethyl-1-benzopyrans. These are organic compounds containing a 1-benzopyran moiety that carries two methyl groups at the 2-position. 2,2-dimethyl-1-benzopyrans Organic compounds Organoheterocyclic compounds Benzopyrans 1-benzopyrans Aromatic heteropolycyclic compounds 1-hydroxy-4-unsubstituted benzenoids Alkyl aryl ethers Carboxylic acid esters Hydrocarbon derivatives Lactones Monocarboxylic acids and derivatives Organic oxides Oxacyclic compounds Phthalides Vinylogous acids 1-hydroxy-4-unsubstituted benzenoid 2,2-dimethyl-1-benzopyran Alkyl aryl ether Aromatic heteropolycyclic compound Benzenoid Carboxylic acid derivative Carboxylic acid ester Ether Hydrocarbon derivative Isobenzofuranone Isocoumaran Lactone Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound Oxacycle Phthalide Vinylogous acid logp 2.22 ALOGPS logs -2.28 ALOGPS solubility 1.21e+00 g/l ALOGPS melting_point Mp 179-180° logp 2.78 ChemAxon pka_strongest_acidic 9.45 ChemAxon pka_strongest_basic -4.1 ChemAxon iupac 5-hydroxy-2,2-dimethyl-2H,6H,8H-furo[3,4-g]chromen-6-one ChemAxon average_mass 232.232 ChemAxon mono_mass 232.073558872 ChemAxon smiles CC1(C)OC2=C(C=C1)C(O)=C1C(=O)OCC1=C2 ChemAxon formula C13H12O4 ChemAxon inchi InChI=1S/C13H12O4/c1-13(2)4-3-8-9(17-13)5-7-6-16-12(15)10(7)11(8)14/h3-5,14H,6H2,1-2H3 ChemAxon inchikey ZYOUEEMPKPNVQW-UHFFFAOYSA-N ChemAxon polar_surface_area 55.76 ChemAxon refractivity 63.01 ChemAxon polarizability 23.47 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 3 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 24580 Specdb::CMs 47259 Specdb::CMs 136397 Specdb::CMs 144131 Specdb::MsMs 320401 Specdb::MsMs 320402 Specdb::MsMs 320403 Specdb::MsMs 367768 Specdb::MsMs 367769 Specdb::MsMs 367770 Specdb::MsMs 2434657 Specdb::MsMs 2434658 Specdb::MsMs 2434659 Specdb::MsMs 2504399 Specdb::MsMs 2504400 Specdb::MsMs 2504401 HMDB41325 #<Reference:0x000055ce32bfe8b0> Herbs and Spices Unknown generic