1.0 2020-03-10 16:58:43 UTC 2020-04-22 18:55:07 UTC BMDB0095950 BMDB95950 5'-Carboxy-alpha-chromanol alpha-CMBHC 5'-Carboxy-alpha-tocopherol 5-[(2R)-6-Hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-2-yl]-2-methylpentanoate C19H28O4 320.4232 320.198759384 5-[(2R)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-2-yl]-2-methylpentanoic acid 5-[(2R)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-1-benzopyran-2-yl]-2-methylpentanoic acid CC(CCC[C@]1(C)CCC2=C(O1)C(C)=C(C)C(O)=C2C)C(O)=O InChI=1S/C19H28O4/c1-11(18(21)22)7-6-9-19(5)10-8-15-14(4)16(20)12(2)13(3)17(15)23-19/h11,20H,6-10H2,1-5H3,(H,21,22)/t11?,19-/m1/s1 QWPNLVBAEZJBMI-IMFVZPHKSA-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 4.16 ALOGPS logs -3.93 ALOGPS logp 5.31 ChemAxon pka_strongest_acidic 4.3 ChemAxon pka_strongest_basic -4.9 ChemAxon iupac 5-[(2R)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-2-yl]-2-methylpentanoic acid ChemAxon average_mass 320.4232 ChemAxon mono_mass 320.198759384 ChemAxon smiles CC(CCC[C@]1(C)CCC2=C(O1)C(C)=C(C)C(O)=C2C)C(O)=O ChemAxon formula C19H28O4 ChemAxon inchi InChI=1S/C19H28O4/c1-11(18(21)22)7-6-9-19(5)10-8-15-14(4)16(20)12(2)13(3)17(15)23-19/h11,20H,6-10H2,1-5H3,(H,21,22)/t11?,19-/m1/s1 ChemAxon inchikey QWPNLVBAEZJBMI-IMFVZPHKSA-N ChemAxon polar_surface_area 66.76 ChemAxon refractivity 91.16 ChemAxon polarizability 36.96 ChemAxon rotatable_bond_count 5 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 24434 Specdb::CMs 39995 Specdb::CMs 158610 Specdb::MsMs 320062 Specdb::MsMs 320063 Specdb::MsMs 320064 Specdb::MsMs 367372 Specdb::MsMs 367373 Specdb::MsMs 367374 Specdb::MsMs 2322031 Specdb::MsMs 2322032 Specdb::MsMs 2322033 Specdb::MsMs 2613535 Specdb::MsMs 2613536 Specdb::MsMs 2613537 FDB029177 53481524 35032548 172549