1.0 2020-03-10 16:58:53 UTC 2020-04-22 18:55:11 UTC BMDB0095960 BMDB95960 9'-Carboxy-gamma-tocotrienol 9'-Carboxy-g-tocotrienol 9'-Carboxy-γ-tocotrienol gamma-CDMOenHC (2E,6E)-9-[(2R)-6-Hydroxy-2,7,8-trimethyl-3,4-dihydro-2H-1-benzopyran-2-yl]-2,6-dimethylnona-2,6-dienoate C23H32O4 372.4978 372.230059512 (2E,6E)-9-[(2R)-6-hydroxy-2,7,8-trimethyl-3,4-dihydro-2H-1-benzopyran-2-yl]-2,6-dimethylnona-2,6-dienoic acid (2E,6E)-9-[(2R)-6-hydroxy-2,7,8-trimethyl-3,4-dihydro-1-benzopyran-2-yl]-2,6-dimethylnona-2,6-dienoic acid 17-15-2 C\C(CC\C=C(/C)C(O)=O)=C/CC[C@]1(C)CCC2=C(O1)C(C)=C(C)C(O)=C2 InChI=1S/C23H32O4/c1-15(8-6-10-16(2)22(25)26)9-7-12-23(5)13-11-19-14-20(24)17(3)18(4)21(19)27-23/h9-10,14,24H,6-8,11-13H2,1-5H3,(H,25,26)/b15-9+,16-10+/t23-/m1/s1 QSRURDPJEKTSFH-ODPFLYRHSA-N belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. Organic compounds Lipids and lipid-like molecules Prenol lipids Monoterpenoids Bicyclic monoterpenoids 1-benzopyrans 1-hydroxy-2-unsubstituted benzenoids Alkyl aryl ethers Aromatic monoterpenoids 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 Unsaturated fatty acids 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid Alkyl aryl ether Aromatic heteropolycyclic compound Aromatic monoterpenoid Benzenoid Benzopyran Bicyclic monoterpenoid Branched fatty acid Carbonyl group Carboxylic acid Carboxylic acid derivative Chromane 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 Organoheterocyclic compound Organooxygen compound Oxacycle Unsaturated fatty acid Aromatic heteropolycyclic compounds logp 5.40 ALOGPS logs -5.45 ALOGPS logp 6.31 ChemAxon pka_strongest_acidic 5.01 ChemAxon pka_strongest_basic -4.9 ChemAxon iupac (2E,6E)-9-[(2R)-6-hydroxy-2,7,8-trimethyl-3,4-dihydro-2H-1-benzopyran-2-yl]-2,6-dimethylnona-2,6-dienoic acid ChemAxon average_mass 372.4978 ChemAxon mono_mass 372.230059512 ChemAxon smiles C\C(CC\C=C(/C)C(O)=O)=C/CC[C@]1(C)CCC2=C(O1)C(C)=C(C)C(O)=C2 ChemAxon formula C23H32O4 ChemAxon inchi InChI=1S/C23H32O4/c1-15(8-6-10-16(2)22(25)26)9-7-12-23(5)13-11-19-14-20(24)17(3)18(4)21(19)27-23/h9-10,14,24H,6-8,11-13H2,1-5H3,(H,25,26)/b15-9+,16-10+/t23-/m1/s1 ChemAxon inchikey QSRURDPJEKTSFH-ODPFLYRHSA-N ChemAxon polar_surface_area 66.76 ChemAxon refractivity 110.8 ChemAxon polarizability 44.14 ChemAxon rotatable_bond_count 7 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::CMs 22159 Specdb::CMs 40010 Specdb::CMs 146571 Specdb::MsMs 315205 Specdb::MsMs 315206 Specdb::MsMs 315207 Specdb::MsMs 361117 Specdb::MsMs 361118 Specdb::MsMs 361119 Specdb::MsMs 2296697 Specdb::MsMs 2296698 Specdb::MsMs 2296699 Specdb::MsMs 2641975 Specdb::MsMs 2641976 Specdb::MsMs 2641977 FDB029193 30776659 174955 53481537 C00000665