1.0 2016-09-30 22:49:01 UTC 2020-04-22 15:09:08 UTC BMDB0001931 BMDB01931 Gamma-CEHC g-CEHC Γ-cehc 3-(6-Hydroxy-2,7,8-trimethyl-3,4-dihydro-2H-1-benzopyran-2-yl)propanoate S-LLU-alpha LLU-alpha 3-(2,7,8-Trimethyl-3,4-dihydro-2H-chromen-2-yl)propanoate (±)-llu-α (±)-llu-alpha 2,7,8-Trimethyl-2-(β-carboxyethyl)-6-hydroxychroman 2,7,8-Trimethyl-2-(beta-carboxyethyl)-6-hydroxychroman γ-Carboxyethyl hydroxychroman γ-Carboxyethyl-hydroxychroman gamma-Carboxyethyl hydroxychroman gamma-Carboxyethyl-hydroxychroman 3'-Carboxychromanol gamma-CEHC C15H20O4 264.321 264.136159124 3-(6-hydroxy-2,7,8-trimethyl-3,4-dihydro-2H-1-benzopyran-2-yl)propanoic acid 3-(6-hydroxy-2,7,8-trimethyl-3,4-dihydro-1-benzopyran-2-yl)propanoic acid 178167-75-4 CC1=C(O)C=C2CCC(C)(CCC(O)=O)OC2=C1C InChI=1S/C15H20O4/c1-9-10(2)14-11(8-12(9)16)4-6-15(3,19-14)7-5-13(17)18/h8,16H,4-7H2,1-3H3,(H,17,18) VMJQLPNCUPGMNQ-UHFFFAOYSA-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 Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Oxacyclic compounds 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid Alkyl aryl ether Aromatic heteropolycyclic compound Benzenoid Carbonyl group Carboxylic acid Carboxylic acid derivative Ether Hydrocarbon derivative Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound Oxacycle Aromatic heteropolycyclic compounds Solid logp 2.48 ALOGPS logs -3.16 ALOGPS logp 3.37 ChemAxon pka_strongest_acidic 4.3 ChemAxon pka_strongest_basic -4.9 ChemAxon iupac 3-(6-hydroxy-2,7,8-trimethyl-3,4-dihydro-2H-1-benzopyran-2-yl)propanoic acid ChemAxon average_mass 264.321 ChemAxon mono_mass 264.136159124 ChemAxon smiles CC1=C(O)C=C2CCC(C)(CCC(O)=O)OC2=C1C ChemAxon formula C15H20O4 ChemAxon inchi InChI=1S/C15H20O4/c1-9-10(2)14-11(8-12(9)16)4-6-15(3,19-14)7-5-13(17)18/h8,16H,4-7H2,1-3H3,(H,17,18) ChemAxon inchikey VMJQLPNCUPGMNQ-UHFFFAOYSA-N ChemAxon polar_surface_area 66.76 ChemAxon refractivity 72.34 ChemAxon polarizability 28.59 ChemAxon rotatable_bond_count 3 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 152300 Specdb::NmrOneD 339668 Specdb::NmrOneD 339669 Specdb::NmrOneD 339670 Specdb::NmrOneD 339671 Specdb::NmrOneD 339672 Specdb::NmrOneD 339673 Specdb::NmrOneD 339674 Specdb::NmrOneD 339675 Specdb::NmrOneD 339676 Specdb::NmrOneD 339677 Specdb::NmrOneD 339678 Specdb::NmrOneD 339679 Specdb::NmrOneD 339680 Specdb::NmrOneD 339681 Specdb::NmrOneD 339682 Specdb::NmrOneD 339683 Specdb::NmrOneD 339684 Specdb::NmrOneD 339685 Specdb::NmrOneD 339686 Specdb::NmrOneD 339687 Specdb::MsMs 1218358 Specdb::MsMs 1218359 Specdb::MsMs 1218360 Specdb::MsMs 2465688 Specdb::MsMs 2465689 Specdb::MsMs 2465690 Specdb::MsMs 2496866 Specdb::MsMs 2496867 Specdb::MsMs 2496868 FDB022748 117455 133098