1.0 2010-04-08 22:13:30 UTC 2018-05-29 01:34:57 UTC FDB018112 Macrocarpal C Isolated from Eucalyptus globulus (Tasmanian blue gum) Macrocarpal C C28H38O5 454.5983 454.271924326 2,4,6-trihydroxy-5-(3-methyl-1-{1,1,2-trimethyl-5-methylidene-decahydro-1H-cyclopropa[e]azulen-2-yl}butyl)benzene-1,3-dicarbaldehyde 2,4,6-trihydroxy-5-(3-methyl-1-{1,1,2-trimethyl-5-methylidene-octahydrocyclopropa[e]azulen-2-yl}butyl)benzene-1,3-dicarbaldehyde 142628-53-3 CC(C)CC(C1=C(O)C(C=O)=C(O)C(C=O)=C1O)C1(C)CCC2C1C1C(CCC2=C)C1(C)C InChI=1S/C28H38O5/c1-14(2)11-20(21-25(32)17(12-29)24(31)18(13-30)26(21)33)28(6)10-9-16-15(3)7-8-19-23(22(16)28)27(19,4)5/h12-14,16,19-20,22-23,31-33H,3,7-11H2,1-2,4-6H3 IEWHEHWXBLPFER-UHFFFAOYSA-N belongs to the class of organic compounds known as 5,10-cycloaromadendrane sesquiterpenoids. These are aromadendrane sesquiterpenoids that arise from the C5-C10 cyclization of the aromadendrane skeleton. 5,10-cycloaromadendrane sesquiterpenoids Organic compounds Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Aromatic homopolycyclic compounds Acylphloroglucinols and derivatives Benzoyl derivatives Guaianes Hydrocarbon derivatives Hydroxybenzaldehydes Organic oxides Polyols Vinylogous acids 5,10-cycloaromadendrane sesquiterpenoid Acylphloroglucinol derivative Aldehyde Aromatic homopolycyclic compound Aryl-aldehyde Benzaldehyde Benzenetriol Benzenoid Benzoyl Guaiane sesquiterpenoid Hydrocarbon derivative Hydroxybenzaldehyde Monocyclic benzene moiety Organic oxide Organic oxygen compound Organooxygen compound Phenol Phloroglucinol derivative Polyol Vinylogous acid logp 4.79 ALOGPS logs -4.41 ALOGPS solubility 1.77e-02 g/l ALOGPS logp 8.6 ChemAxon pka_strongest_acidic 6.68 ChemAxon pka_strongest_basic -5.4 ChemAxon iupac 2,4,6-trihydroxy-5-(3-methyl-1-{1,1,2-trimethyl-5-methylidene-decahydro-1H-cyclopropa[e]azulen-2-yl}butyl)benzene-1,3-dicarbaldehyde ChemAxon average_mass 454.5983 ChemAxon mono_mass 454.271924326 ChemAxon smiles CC(C)CC(C1=C(O)C(C=O)=C(O)C(C=O)=C1O)C1(C)CCC2C1C1C(CCC2=C)C1(C)C ChemAxon formula C28H38O5 ChemAxon inchi InChI=1S/C28H38O5/c1-14(2)11-20(21-25(32)17(12-29)24(31)18(13-30)26(21)33)28(6)10-9-16-15(3)7-8-19-23(22(16)28)27(19,4)5/h12-14,16,19-20,22-23,31-33H,3,7-11H2,1-2,4-6H3 ChemAxon inchikey IEWHEHWXBLPFER-UHFFFAOYSA-N ChemAxon polar_surface_area 94.83 ChemAxon refractivity 131.28 ChemAxon polarizability 50.26 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 5 ChemAxon donor_count 3 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 20911 Specdb::CMs 45995 Specdb::CMs 160872 Specdb::MsMs 76929 Specdb::MsMs 76930 Specdb::MsMs 76931 Specdb::MsMs 136896 Specdb::MsMs 136897 Specdb::MsMs 136898 Specdb::MsMs 2351452 Specdb::MsMs 2351453 Specdb::MsMs 2351454 Specdb::MsMs 2584286 Specdb::MsMs 2584287 Specdb::MsMs 2584288 HMDB38705 #<Reference:0x000055ce3344fca8>