1.0 2010-04-08 22:12:03 UTC 2018-05-29 01:22:07 UTC FDB015787 Cascarillin Constituent of Croton eleuteria (cascarilla) Cascarillin C22H32O7 408.4853 408.214803378 4-formyl-4-[2-(furan-3-yl)-2-hydroxyethyl]-7,8-dihydroxy-3,8,8a-trimethyl-decahydronaphthalen-2-yl acetate 4-formyl-4-[2-(furan-3-yl)-2-hydroxyethyl]-7,8-dihydroxy-3,8,8a-trimethyl-hexahydro-1H-naphthalen-2-yl acetate 10118-56-6 CC1C(CC2(C)C(CCC(O)C2(C)O)C1(CC(O)C1=COC=C1)C=O)OC(C)=O InChI=1S/C22H32O7/c1-13-17(29-14(2)24)10-20(3)18(5-6-19(26)21(20,4)27)22(13,12-23)9-16(25)15-7-8-28-11-15/h7-8,11-13,16-19,25-27H,5-6,9-10H2,1-4H3 ZOWKQQIGQBVKSV-UHFFFAOYSA-N belongs to the class of organic compounds known as colensane and clerodane diterpenoids. These are diterpenoids with a structure based on the clerodane or the colensane skeleton. Clerodanes arise from labdanes by two methyl migrations. Colensane and clerodane diterpenoids Organic compounds Lipids and lipid-like molecules Prenol lipids Diterpenoids Aromatic heteropolycyclic compounds Aldehydes Aromatic alcohols Carboxylic acid esters Cyclic alcohols and derivatives Furans Heteroaromatic compounds Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Oxacyclic compounds Secondary alcohols Tertiary alcohols Alcohol Aldehyde Aromatic alcohol Aromatic heteropolycyclic compound Carbonyl group Carboxylic acid derivative Carboxylic acid ester Clerodane diterpenoid Cyclic alcohol Furan Heteroaromatic compound Hydrocarbon derivative Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Secondary alcohol Tertiary alcohol logp 1.31 ALOGPS logs -3.38 ALOGPS solubility 1.70e-01 g/l ALOGPS melting_point Mp 203.5° logp 0.91 ChemAxon pka_strongest_acidic 13.37 ChemAxon pka_strongest_basic -3.2 ChemAxon iupac 4-formyl-4-[2-(furan-3-yl)-2-hydroxyethyl]-7,8-dihydroxy-3,8,8a-trimethyl-decahydronaphthalen-2-yl acetate ChemAxon average_mass 408.4853 ChemAxon mono_mass 408.214803378 ChemAxon smiles CC1C(CC2(C)C(CCC(O)C2(C)O)C1(CC(O)C1=COC=C1)C=O)OC(C)=O ChemAxon formula C22H32O7 ChemAxon inchi InChI=1S/C22H32O7/c1-13-17(29-14(2)24)10-20(3)18(5-6-19(26)21(20,4)27)22(13,12-23)9-16(25)15-7-8-28-11-15/h7-8,11-13,16-19,25-27H,5-6,9-10H2,1-4H3 ChemAxon inchikey ZOWKQQIGQBVKSV-UHFFFAOYSA-N ChemAxon polar_surface_area 117.2 ChemAxon refractivity 104.53 ChemAxon polarizability 42.87 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 5 ChemAxon donor_count 3 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 9575 Specdb::CMs 45065 Specdb::CMs 164766 Specdb::MsMs 70752 Specdb::MsMs 70753 Specdb::MsMs 70754 Specdb::MsMs 129306 Specdb::MsMs 129307 Specdb::MsMs 129308 Specdb::MsMs 2367628 Specdb::MsMs 2367629 Specdb::MsMs 2367630 Specdb::MsMs 2598754 Specdb::MsMs 2598755 Specdb::MsMs 2598756 HMDB36836 #<Reference:0x000055ce31c9b710> bitter