1.0 2010-04-08 22:06:48 UTC 2019-11-26 03:00:43 UTC FDB005697 3-Ethoxyniveusin B (1S,2Z,8R,9R,11S)-2-(ethoxymethyl)-1-hydroxy-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 practically insoluble (in water) and a very weakly acidic compound (based on its pKa). C22H30O7 406.4694 406.199153314 (1R,2Z,4S,8R,9R,11S)-2-(ethoxymethyl)-1-hydroxy-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)-2-(ethoxymethyl)-1-hydroxy-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\COCC InChI=1S/C22H30O7/c1-6-13(3)19(23)28-17-11-21(5)8-9-22(25,29-21)15(12-26-7-2)10-16-18(17)14(4)20(24)27-16/h6,10,16-18,25H,4,7-9,11-12H2,1-3,5H3/b13-6-,15-10-/t16-,17+,18-,21-,22-/m0/s1 GMQOWRODWOCBTO-YTAZDAFKSA-N logp 2.40 ALOGPS logs -3.45 ALOGPS solubility 1.43e-01 g/l ALOGPS logp 2.86 ChemAxon pka_strongest_acidic 6.21 ChemAxon pka_strongest_basic -4 ChemAxon iupac (1R,2Z,4S,8R,9R,11S)-2-(ethoxymethyl)-1-hydroxy-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 406.4694 ChemAxon mono_mass 406.199153314 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\COCC ChemAxon formula C22H30O7 ChemAxon inchi InChI=1S/C22H30O7/c1-6-13(3)19(23)28-17-11-21(5)8-9-22(25,29-21)15(12-26-7-2)10-16-18(17)14(4)20(24)27-16/h6,10,16-18,25H,4,7-9,11-12H2,1-3,5H3/b13-6-,15-10-/t16-,17+,18-,21-,22-/m0/s1 ChemAxon inchikey GMQOWRODWOCBTO-YTAZDAFKSA-N ChemAxon polar_surface_area 91.29 ChemAxon refractivity 107.07 ChemAxon polarizability 43.12 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 5 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 1309063 Specdb::MsMs 1309064 Specdb::MsMs 1309065 Specdb::MsMs 1423558 Specdb::MsMs 1423559 Specdb::MsMs 1423560 Sunflower Type 1 specific Helianthus annuus 4232