1.0 2019-10-15 19:49:48 UTC 2019-10-15 19:49:48 UTC FDB093597 2-Hydroxyphenylacetic acid glucuronide C17H22O6 322.357 322.141638428 (2S,4S,6S)-6-[2-(carboxymethyl)phenoxy]-3,4,5-trimethyloxane-2-carboxylic acid (2S,4S,6S)-6-[2-(carboxymethyl)phenoxy]-3,4,5-trimethyloxane-2-carboxylic acid [H][C@@]1(OC2=CC=CC=C2CC(O)=O)O[C@]([H])(C(O)=O)C([H])(C)[C@]([H])(C)C1([H])C InChI=1S/C17H22O6/c1-9-10(2)15(16(20)21)23-17(11(9)3)22-13-7-5-4-6-12(13)8-14(18)19/h4-7,9-11,15,17H,8H2,1-3H3,(H,18,19)(H,20,21)/t9-,10?,11?,15-,17+/m0/s1 MLBYCKGONSBJSK-IYJSFKGYSA-N belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. Phenol ethers Organic compounds Benzenoids Phenol ethers Aromatic heteromonocyclic compounds Acetals Carbonyl compounds Carboxylic acids Dicarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Oxacyclic compounds Oxanes Phenoxy compounds Pyrans Acetal Aromatic heteromonocyclic compound Carbonyl group Carboxylic acid Carboxylic acid derivative Dicarboxylic acid or derivatives Hydrocarbon derivative Monocyclic benzene moiety Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol ether Phenoxy compound Pyran logp 2.57 ALOGPS logs -2.76 ALOGPS solubility 5.62e-01 g/l ALOGPS logp 3.18 ChemAxon pka_strongest_acidic 3.48 ChemAxon pka_strongest_basic -4.3 ChemAxon iupac (2S,4S,6S)-6-[2-(carboxymethyl)phenoxy]-3,4,5-trimethyloxane-2-carboxylic acid ChemAxon average_mass 322.357 ChemAxon mono_mass 322.141638428 ChemAxon smiles [H][C@@]1(OC2=CC=CC=C2CC(O)=O)O[C@]([H])(C(O)=O)C([H])(C)[C@]([H])(C)C1([H])C ChemAxon formula C17H22O6 ChemAxon inchi InChI=1S/C17H22O6/c1-9-10(2)15(16(20)21)23-17(11(9)3)22-13-7-5-4-6-12(13)8-14(18)19/h4-7,9-11,15,17H,8H2,1-3H3,(H,18,19)(H,20,21)/t9-,10?,11?,15-,17+/m0/s1 ChemAxon inchikey MLBYCKGONSBJSK-IYJSFKGYSA-N ChemAxon polar_surface_area 93.06 ChemAxon refractivity 81.13 ChemAxon polarizability 33.23 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 6 ChemAxon donor_count 2 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 152917 Specdb::MsMs 2320883 Specdb::MsMs 2320884 Specdb::MsMs 2320885 Specdb::MsMs 2614276 Specdb::MsMs 2614277 Specdb::MsMs 2614278 FOBI:030371