1.0 2010-04-08 22:10:23 UTC 2018-05-28 23:39:35 UTC FDB012841 Talaromycin D Mycotoxin from Talaromyces stipitatus. Talaromycin D C12H22O4 230.3007 230.151809192 9-ethyl-3-(hydroxymethyl)-1,7-dioxaspiro[5.5]undecan-4-ol 9-ethyl-3-(hydroxymethyl)-1,7-dioxaspiro[5.5]undecan-4-ol 83720-10-9 CCC1CCC2(CC(O)C(CO)CO2)OC1 InChI=1S/C12H22O4/c1-2-9-3-4-12(15-7-9)5-11(14)10(6-13)8-16-12/h9-11,13-14H,2-8H2,1H3 VDWRKBZMQNPUOB-UHFFFAOYSA-N belongs to the class of organic compounds known as ketals. These are acetals derived from ketones by replacement of the oxo group by two hydrocarbyloxy groups R2C(OR)2 ( R not Hydrogen ). This term, once abandoned, has been reinstated as a subclass of acetals. Ketals Organic compounds Organic oxygen compounds Organooxygen compounds Ethers Aliphatic heteropolycyclic compounds Hydrocarbon derivatives Oxacyclic compounds Oxanes Primary alcohols Secondary alcohols Alcohol Aliphatic heteropolycyclic compound Hydrocarbon derivative Ketal Organoheterocyclic compound Oxacycle Oxane Primary alcohol Secondary alcohol logp 0.57 ALOGPS logs -1.04 ALOGPS solubility 2.12e+01 g/l ALOGPS logp 0.9 ChemAxon pka_strongest_acidic 14.55 ChemAxon pka_strongest_basic -2.7 ChemAxon iupac 9-ethyl-3-(hydroxymethyl)-1,7-dioxaspiro[5.5]undecan-4-ol ChemAxon average_mass 230.3007 ChemAxon mono_mass 230.151809192 ChemAxon smiles CCC1CCC2(CC(O)C(CO)CO2)OC1 ChemAxon formula C12H22O4 ChemAxon inchi InChI=1S/C12H22O4/c1-2-9-3-4-12(15-7-9)5-11(14)10(6-13)8-16-12/h9-11,13-14H,2-8H2,1H3 ChemAxon inchikey VDWRKBZMQNPUOB-UHFFFAOYSA-N ChemAxon polar_surface_area 58.92 ChemAxon refractivity 59.52 ChemAxon polarizability 25.59 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 4 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 23105 Specdb::CMs 41779 Specdb::CMs 164602 Specdb::NmrOneD 160789 Specdb::NmrOneD 160790 Specdb::NmrOneD 160791 Specdb::NmrOneD 160792 Specdb::NmrOneD 160793 Specdb::NmrOneD 160794 Specdb::NmrOneD 160795 Specdb::NmrOneD 160796 Specdb::NmrOneD 160797 Specdb::NmrOneD 160798 Specdb::NmrOneD 160799 Specdb::NmrOneD 160800 Specdb::NmrOneD 160801 Specdb::NmrOneD 160802 Specdb::NmrOneD 160803 Specdb::NmrOneD 160804 Specdb::NmrOneD 160805 Specdb::NmrOneD 160806 Specdb::NmrOneD 160807 Specdb::NmrOneD 160808 Specdb::MsMs 67977 Specdb::MsMs 67978 Specdb::MsMs 67979 Specdb::MsMs 125910 Specdb::MsMs 125911 Specdb::MsMs 125912 Specdb::MsMs 2827221 Specdb::MsMs 2827222 Specdb::MsMs 2827223 Specdb::MsMs 2851702 Specdb::MsMs 2851703 Specdb::MsMs 2851704 HMDB30143 #<Reference:0x000055ce3011ba80>