1.0 2020-03-10 16:58:50 UTC 2020-04-22 18:55:10 UTC BMDB0095957 BMDB95957 9'-Carboxy-alpha-chromanol 9'-Carboxy-alpha-tocopherol (6S)-9-[(2S)-6-Hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-2-yl]-2,6-dimethylnonanoate C24H38O4 390.5561 390.277009704 (6S)-9-[(2S)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-2-yl]-2,6-dimethylnonanoic acid (6S)-9-[(2S)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-1-benzopyran-2-yl]-2,6-dimethylnonanoic acid C[C@@H](CCCC(C)C(O)=O)CCC[C@@]1(C)CCC2=C(O1)C(C)=C(C)C(O)=C2C InChI=1S/C24H38O4/c1-15(9-7-11-16(2)23(26)27)10-8-13-24(6)14-12-20-19(5)21(25)17(3)18(4)22(20)28-24/h15-16,25H,7-14H2,1-6H3,(H,26,27)/t15-,16?,24-/m0/s1 CUGVBZDXUTZXJO-GCIQOJCMSA-N belongs to the class of organic compounds known as 1-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position. Organic compounds Organoheterocyclic compounds Benzopyrans 1-benzopyrans 1-benzopyrans Alkyl aryl ethers Benzenoids Carbonyl compounds Carboxylic acids Heterocyclic fatty acids Hydrocarbon derivatives Hydroxy fatty acids Medium-chain fatty acids Methyl-branched fatty acids Monocarboxylic acids and derivatives Organic oxides Oxacyclic compounds 1-benzopyran Alkyl aryl ether Aromatic heteropolycyclic compound Benzenoid Branched fatty acid Carbonyl group Carboxylic acid Carboxylic acid derivative Ether Fatty acid Fatty acyl Heterocyclic fatty acid Hydrocarbon derivative Hydroxy fatty acid Medium-chain fatty acid Methyl-branched fatty acid Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound Oxacycle Aromatic heteropolycyclic compounds logp 5.67 ALOGPS logs -5.83 ALOGPS logp 7.38 ChemAxon pka_strongest_acidic 5 ChemAxon pka_strongest_basic -4.9 ChemAxon iupac (6S)-9-[(2S)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-2-yl]-2,6-dimethylnonanoic acid ChemAxon average_mass 390.5561 ChemAxon mono_mass 390.277009704 ChemAxon smiles C[C@@H](CCCC(C)C(O)=O)CCC[C@@]1(C)CCC2=C(O1)C(C)=C(C)C(O)=C2C ChemAxon formula C24H38O4 ChemAxon inchi InChI=1S/C24H38O4/c1-15(9-7-11-16(2)23(26)27)10-8-13-24(6)14-12-20-19(5)21(25)17(3)18(4)22(20)28-24/h15-16,25H,7-14H2,1-6H3,(H,26,27)/t15-,16?,24-/m0/s1 ChemAxon inchikey CUGVBZDXUTZXJO-GCIQOJCMSA-N ChemAxon polar_surface_area 66.76 ChemAxon refractivity 114.11 ChemAxon polarizability 47.16 ChemAxon rotatable_bond_count 9 ChemAxon acceptor_count 4 ChemAxon donor_count 2 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon number_of_rings 2 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsMs 322009 Specdb::MsMs 322010 Specdb::MsMs 322011 Specdb::MsMs 369790 Specdb::MsMs 369791 Specdb::MsMs 369792 Specdb::MsMs 2419797 Specdb::MsMs 2419798 Specdb::MsMs 2419799 Specdb::MsMs 2543249 Specdb::MsMs 2543250 Specdb::MsMs 2543251 Specdb::CMs 25300 Specdb::CMs 40007 Specdb::CMs 130354 Specdb::CMs 138088 FDB029190 35032551 175124 53481534