1.0 2020-03-10 16:58:49 UTC 2020-04-22 18:55:09 UTC BMDB0095956 BMDB95956 7'-Carboxy-gamma-tocotrienol 7'-Carboxy-g-tocotrienol 7'-Carboxy-γ-tocotrienol gamma-CMHenHC γ-CMHenHC γ-Carboxymethylhexenyl hydroxychroman γ-Carboxymethylhexenylhydroxychroman gamma-Carboxymethylhexenyl hydroxychroman gamma-Carboxymethylhexenylhydroxychroman (4E)-7-[(2R)-6-Hydroxy-2,7,8-trimethyl-3,4-dihydro-2H-1-benzopyran-2-yl]-4-methylhept-4-enoate C20H28O4 332.4339 332.198759384 (4E)-7-[(2R)-6-hydroxy-2,7,8-trimethyl-3,4-dihydro-2H-1-benzopyran-2-yl]-4-methylhept-4-enoic acid (4E)-7-[(2R)-6-hydroxy-2,7,8-trimethyl-3,4-dihydro-1-benzopyran-2-yl]-4-methylhept-4-enoic acid 1221262-26-5 C\C(CCC(O)=O)=C/CC[C@]1(C)CCC2=CC(O)=C(C)C(C)=C2O1 InChI=1S/C20H28O4/c1-13(7-8-18(22)23)6-5-10-20(4)11-9-16-12-17(21)14(2)15(3)19(16)24-20/h6,12,21H,5,7-11H2,1-4H3,(H,22,23)/b13-6+/t20-/m1/s1 NECINJBBPZOJSN-QARGNGGGSA-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 1-hydroxy-2-unsubstituted benzenoids Alkyl aryl ethers 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 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 Unsaturated fatty acid Aromatic heteropolycyclic compounds logp 4.47 ALOGPS logs -4.82 ALOGPS logp 5.03 ChemAxon pka_strongest_acidic 4.59 ChemAxon pka_strongest_basic -4.9 ChemAxon iupac (4E)-7-[(2R)-6-hydroxy-2,7,8-trimethyl-3,4-dihydro-2H-1-benzopyran-2-yl]-4-methylhept-4-enoic acid ChemAxon average_mass 332.4339 ChemAxon mono_mass 332.198759384 ChemAxon smiles C\C(CCC(O)=O)=C/CC[C@]1(C)CCC2=CC(O)=C(C)C(C)=C2O1 ChemAxon formula C20H28O4 ChemAxon inchi InChI=1S/C20H28O4/c1-13(7-8-18(22)23)6-5-10-20(4)11-9-16-12-17(21)14(2)15(3)19(16)24-20/h6,12,21H,5,7-11H2,1-4H3,(H,22,23)/b13-6+/t20-/m1/s1 ChemAxon inchikey NECINJBBPZOJSN-QARGNGGGSA-N ChemAxon polar_surface_area 66.76 ChemAxon refractivity 96.15 ChemAxon polarizability 38.53 ChemAxon rotatable_bond_count 6 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 310678 Specdb::MsMs 310679 Specdb::MsMs 310680 Specdb::MsMs 355480 Specdb::MsMs 355481 Specdb::MsMs 355482 Specdb::MsMs 2420292 Specdb::MsMs 2420293 Specdb::MsMs 2420294 Specdb::MsMs 2545342 Specdb::MsMs 2545343 Specdb::MsMs 2545344 Specdb::CMs 20058 Specdb::CMs 40005 Specdb::CMs 135252 Specdb::CMs 142986 FDB029188 53481532 30776648