1.0 2010-04-08 22:13:32 UTC 2018-05-29 01:35:08 UTC FDB018144 Macrocarpal D Constituent of Eucalyptus globulus (Tasmanian blue gum) C28H40O6 472.6136 472.282489012 2,4,6-trihydroxy-5-{1-[7-(2-hydroxypropan-2-yl)-1,4-dimethyl-1,2,3,3a,4,5,6,7-octahydroazulen-1-yl]-3-methylbutyl}benzene-1,3-dicarbaldehyde 2,4,6-trihydroxy-5-{1-[7-(2-hydroxypropan-2-yl)-1,4-dimethyl-3,3a,4,5,6,7-hexahydro-2H-azulen-1-yl]-3-methylbutyl}benzene-1,3-dicarbaldehyde CC(C)CC(C1=C(O)C(C=O)=C(O)C(C=O)=C1O)C1(C)CCC2C(C)CCC(C=C12)C(C)(C)O InChI=1S/C28H40O6/c1-15(2)11-22(23-25(32)19(13-29)24(31)20(14-30)26(23)33)28(6)10-9-18-16(3)7-8-17(12-21(18)28)27(4,5)34/h12-18,22,31-34H,7-11H2,1-6H3 VUKIJLQDSQXHDI-UHFFFAOYSA-N belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Sesquiterpenoids Organic compounds Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Aromatic homopolycyclic compounds Acylphloroglucinols and derivatives Benzoyl derivatives Hydrocarbon derivatives Hydroxybenzaldehydes Organic oxides Polyols Tertiary alcohols Vinylogous acids Acylphloroglucinol derivative Alcohol Aldehyde Aromatic homopolycyclic compound Aryl-aldehyde Benzaldehyde Benzenetriol Benzenoid Benzoyl Hydrocarbon derivative Hydroxybenzaldehyde Monocyclic benzene moiety Organic oxide Organic oxygen compound Organooxygen compound Phenol Phloroglucinol derivative Polyol Sesquiterpenoid Tertiary alcohol Vinylogous acid logp 5.17 ALOGPS logs -4.56 ALOGPS solubility 1.31e-02 g/l ALOGPS logp 7.92 ChemAxon pka_strongest_acidic 6.66 ChemAxon pka_strongest_basic -0.96 ChemAxon iupac 2,4,6-trihydroxy-5-{1-[7-(2-hydroxypropan-2-yl)-1,4-dimethyl-1,2,3,3a,4,5,6,7-octahydroazulen-1-yl]-3-methylbutyl}benzene-1,3-dicarbaldehyde ChemAxon average_mass 472.6136 ChemAxon mono_mass 472.282489012 ChemAxon smiles CC(C)CC(C1=C(O)C(C=O)=C(O)C(C=O)=C1O)C1(C)CCC2C(C)CCC(C=C12)C(C)(C)O ChemAxon formula C28H40O6 ChemAxon inchi InChI=1S/C28H40O6/c1-15(2)11-22(23-25(32)19(13-29)24(31)20(14-30)26(23)33)28(6)10-9-18-16(3)7-8-17(12-21(18)28)27(4,5)34/h12-18,22,31-34H,7-11H2,1-6H3 ChemAxon inchikey VUKIJLQDSQXHDI-UHFFFAOYSA-N ChemAxon polar_surface_area 115.06 ChemAxon refractivity 136.09 ChemAxon polarizability 52.6 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 6 ChemAxon donor_count 4 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 9306 Specdb::CMs 46015 Specdb::CMs 146524 Specdb::MsMs 48837 Specdb::MsMs 48838 Specdb::MsMs 48839 Specdb::MsMs 145719 Specdb::MsMs 145720 Specdb::MsMs 145721 Specdb::MsMs 2846045 Specdb::MsMs 2846046 Specdb::MsMs 2846047 Specdb::MsMs 2863734 Specdb::MsMs 2863735 Specdb::MsMs 2863736 HMDB38733 #<Reference:0x000055ce31dde9d8>