1.0 2010-04-08 22:06:49 UTC 2019-11-26 03:00:44 UTC FDB005735 Niveusin B (1S,2Z,8R,9R,11S)-1-hydroxy-2-(hydroxymethyl)-11-methyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.0⁴,⁸]tetradec-2-en-9-yl (2Z)-2-methylbut-2-enoate is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). C20H26O7 378.4162 378.167853186 (1R,2Z,4S,8R,9R,11S)-1-hydroxy-2-(hydroxymethyl)-11-methyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.0⁴,⁸]tetradec-2-en-9-yl (2Z)-2-methylbut-2-enoate (1R,2Z,4S,8R,9R,11S)-1-hydroxy-2-(hydroxymethyl)-11-methyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.0⁴,⁸]tetradec-2-en-9-yl (2Z)-2-methylbut-2-enoate [H]C1C[C@@]2(O)O[C@]1(C)C[C@@H](OC(=O)C(\C)=C/C)[C@@H]1[C@@H](OC(=O)C1=C)\C=C2\CO InChI=1S/C20H26O7/c1-5-11(2)17(22)26-15-9-19(4)6-7-20(24,27-19)13(10-21)8-14-16(15)12(3)18(23)25-14/h5,8,14-16,21,24H,3,6-7,9-10H2,1-2,4H3/b11-5-,13-8-/t14-,15+,16-,19-,20-/m0/s1 IWAWQWJSLDZVRM-MROLSIDTSA-N belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. Terpene lactones Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene lactones Aliphatic heteropolycyclic compounds Carbonyl compounds Dicarboxylic acids and derivatives Enoate esters Fatty acid esters Gamma butyrolactones Hemiacetals Hydrocarbon derivatives Organic oxides Oxacyclic compounds Primary alcohols Sesquiterpenoids Tetrahydrofurans Alcohol Aliphatic heteropolycyclic compound Alpha,beta-unsaturated carboxylic ester Carbonyl group Carboxylic acid derivative Carboxylic acid ester Dicarboxylic acid or derivatives Enoate ester Fatty acid ester Fatty acyl Gamma butyrolactone Hemiacetal Hydrocarbon derivative Lactone Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Primary alcohol Sesquiterpenoid Terpene lactone Tetrahydrofuran logp 0.80 ALOGPS logs -2.54 ALOGPS solubility 1.08e+00 g/l ALOGPS logp 1.86 ChemAxon pka_strongest_acidic 6.21 ChemAxon pka_strongest_basic -2.8 ChemAxon iupac (1R,2Z,4S,8R,9R,11S)-1-hydroxy-2-(hydroxymethyl)-11-methyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.0⁴,⁸]tetradec-2-en-9-yl (2Z)-2-methylbut-2-enoate ChemAxon average_mass 378.4162 ChemAxon mono_mass 378.167853186 ChemAxon smiles [H]C1C[C@@]2(O)O[C@]1(C)C[C@@H](OC(=O)C(\C)=C/C)[C@@H]1[C@@H](OC(=O)C1=C)\C=C2\CO ChemAxon formula C20H26O7 ChemAxon inchi InChI=1S/C20H26O7/c1-5-11(2)17(22)26-15-9-19(4)6-7-20(24,27-19)13(10-21)8-14-16(15)12(3)18(23)25-14/h5,8,14-16,21,24H,3,6-7,9-10H2,1-2,4H3/b11-5-,13-8-/t14-,15+,16-,19-,20-/m0/s1 ChemAxon inchikey IWAWQWJSLDZVRM-MROLSIDTSA-N ChemAxon polar_surface_area 102.29 ChemAxon refractivity 97.57 ChemAxon polarizability 39.03 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 5 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 1231741 Specdb::MsMs 1231742 Specdb::MsMs 1231743 Specdb::MsMs 1347274 Specdb::MsMs 1347275 Specdb::MsMs 1347276 Sunflower Type 1 specific Helianthus annuus 4232