1.0 2010-04-08 22:13:21 UTC 2019-11-26 03:15:21 UTC FDB017867 Americanol Constituent of Phytolacca americana (pokeberry). Americanol is found in fruits and green vegetables. C18H18O6 330.3319 330.110338308 4-[(2R,3R)-3-(hydroxymethyl)-6-[(1E)-3-hydroxyprop-1-en-1-yl]-2,3-dihydro-1,4-benzodioxin-2-yl]benzene-1,2-diol 4-[(2R,3R)-3-(hydroxymethyl)-6-[(1E)-3-hydroxyprop-1-en-1-yl]-2,3-dihydro-1,4-benzodioxin-2-yl]benzene-1,2-diol OC\C=C\C1=CC2=C(O[C@@H]([C@@H](CO)O2)C2=CC(O)=C(O)C=C2)C=C1 InChI=1S/C18H18O6/c19-7-1-2-11-3-6-15-16(8-11)23-17(10-20)18(24-15)12-4-5-13(21)14(22)9-12/h1-6,8-9,17-22H,7,10H2/b2-1+/t17-,18-/m1/s1 NKYXNCKZTCGVJJ-ZHEVZCJESA-N belongs to the class of organic compounds known as phenylbenzo-1,4-dioxanes. These are benzo-1,3-dioxanes having a phenyl group attached to the 1,4-dioxane moiety. Phenylbenzo-1,4-dioxanes Organic compounds Organoheterocyclic compounds Benzodioxanes Phenylbenzodioxanes Aromatic heteropolycyclic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Alkyl aryl ethers Benzo-1,4-dioxanes Catechols Hydrocarbon derivatives Oxacyclic compounds Para dioxins Primary alcohols Styrenes 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 2-phenylbenzo-1,4-dioxane Alcohol Alkyl aryl ether Aromatic heteropolycyclic compound Benzenoid Benzo-1,4-dioxane Catechol Ether Hydrocarbon derivative Monocyclic benzene moiety Organic oxygen compound Organooxygen compound Oxacycle Para-dioxin Phenol Primary alcohol Styrene logp 1.83 ALOGPS logs -3.63 ALOGPS solubility 7.75e-02 g/l ALOGPS melting_point Mp 125-128° logp 1.88 ChemAxon pka_strongest_acidic 9.21 ChemAxon pka_strongest_basic -2.5 ChemAxon iupac 4-[(2R,3R)-3-(hydroxymethyl)-6-[(1E)-3-hydroxyprop-1-en-1-yl]-2,3-dihydro-1,4-benzodioxin-2-yl]benzene-1,2-diol ChemAxon average_mass 330.3319 ChemAxon mono_mass 330.110338308 ChemAxon smiles OC\C=C\C1=CC2=C(O[C@@H]([C@@H](CO)O2)C2=CC(O)=C(O)C=C2)C=C1 ChemAxon formula C18H18O6 ChemAxon inchi InChI=1S/C18H18O6/c19-7-1-2-11-3-6-15-16(8-11)23-17(10-20)18(24-15)12-4-5-13(21)14(22)9-12/h1-6,8-9,17-22H,7,10H2/b2-1+/t17-,18-/m1/s1 ChemAxon inchikey NKYXNCKZTCGVJJ-ZHEVZCJESA-N ChemAxon polar_surface_area 99.38 ChemAxon refractivity 88.36 ChemAxon polarizability 34.33 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 6 ChemAxon donor_count 4 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 18768 Specdb::CMs 45860 Specdb::CMs 138010 Specdb::CMs 145744 Specdb::MsMs 77085 Specdb::MsMs 77086 Specdb::MsMs 77087 Specdb::MsMs 137100 Specdb::MsMs 137101 Specdb::MsMs 137102 Specdb::MsMs 2353234 Specdb::MsMs 2353235 Specdb::MsMs 2353236 Specdb::MsMs 2585830 Specdb::MsMs 2585831 Specdb::MsMs 2585832 HMDB38494 #<Reference:0x000055ce30f8d4b0> Fruits Unknown generic Green vegetables Unknown generic