1.0 2010-04-08 22:15:33 UTC 2019-11-26 03:20:04 UTC FDB021227 Italidipyrone Constituent of Helichrysum italicum (curry plant). Italidipyrone is found in tea and herbs and spices. C29H34O10 542.5743 542.215197308 6-ethyl-3-({3-[(6-ethyl-4-hydroxy-5-methyl-2-oxo-2H-pyran-3-yl)methyl]-2,4,6-trihydroxy-5-(2-methylbutanoyl)phenyl}methyl)-4-hydroxy-5-methyl-2H-pyran-2-one 6-ethyl-3-({3-[(6-ethyl-4-hydroxy-5-methyl-2-oxopyran-3-yl)methyl]-2,4,6-trihydroxy-5-(2-methylbutanoyl)phenyl}methyl)-4-hydroxy-5-methylpyran-2-one 75680-22-7 CCC(C)C(=O)C1=C(O)C(CC2=C(O)C(C)=C(CC)OC2=O)=C(O)C(CC2=C(O)C(C)=C(CC)OC2=O)=C1O InChI=1S/C29H34O10/c1-7-12(4)22(30)21-26(34)15(10-17-23(31)13(5)19(8-2)38-28(17)36)25(33)16(27(21)35)11-18-24(32)14(6)20(9-3)39-29(18)37/h12,31-35H,7-11H2,1-6H3 NAKDDLYFPVLAAL-UHFFFAOYSA-N belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. Alkyl-phenylketones Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Aromatic heteromonocyclic compounds Acylphloroglucinols and derivatives Aryl alkyl ketones Benzoyl derivatives Butyrophenones Heteroaromatic compounds Hydrocarbon derivatives Lactones Organic oxides Oxacyclic compounds Phenylpropanes Polyols Pyranones and derivatives Vinylogous acids Acylphloroglucinol derivative Alkyl-phenylketone Aromatic heteromonocyclic compound Aryl alkyl ketone Benzenetriol Benzenoid Benzoyl Butyrophenone Heteroaromatic compound Hydrocarbon derivative Lactone Monocyclic benzene moiety Organic oxide Organoheterocyclic compound Oxacycle Phenol Phenylpropane Phloroglucinol derivative Polyol Pyran Pyranone Vinylogous acid logp 3.57 ALOGPS logs -4.47 ALOGPS solubility 1.82e-02 g/l ALOGPS melting_point Mp 178-182° logp 6.24 ChemAxon pka_strongest_acidic 6.44 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac 6-ethyl-3-({3-[(6-ethyl-4-hydroxy-5-methyl-2-oxo-2H-pyran-3-yl)methyl]-2,4,6-trihydroxy-5-(2-methylbutanoyl)phenyl}methyl)-4-hydroxy-5-methyl-2H-pyran-2-one ChemAxon average_mass 542.5743 ChemAxon mono_mass 542.215197308 ChemAxon smiles CCC(C)C(=O)C1=C(O)C(CC2=C(O)C(C)=C(CC)OC2=O)=C(O)C(CC2=C(O)C(C)=C(CC)OC2=O)=C1O ChemAxon formula C29H34O10 ChemAxon inchi InChI=1S/C29H34O10/c1-7-12(4)22(30)21-26(34)15(10-17-23(31)13(5)19(8-2)38-28(17)36)25(33)16(27(21)35)11-18-24(32)14(6)20(9-3)39-29(18)37/h12,31-35H,7-11H2,1-6H3 ChemAxon inchikey NAKDDLYFPVLAAL-UHFFFAOYSA-N ChemAxon polar_surface_area 170.82 ChemAxon refractivity 147.42 ChemAxon polarizability 56.39 ChemAxon rotatable_bond_count 9 ChemAxon acceptor_count 8 ChemAxon donor_count 5 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 317179 Specdb::MsMs 317180 Specdb::MsMs 317181 Specdb::MsMs 363598 Specdb::MsMs 363599 Specdb::MsMs 363600 Specdb::MsMs 2715370 Specdb::MsMs 2715371 Specdb::MsMs 2715372 Specdb::MsMs 2966580 Specdb::MsMs 2966581 Specdb::MsMs 2966582 Specdb::CMs 23045 Specdb::CMs 47247 Specdb::CMs 270624 Specdb::CMs 270625 Specdb::CMs 270626 Specdb::CMs 270627 Specdb::CMs 270628 Specdb::CMs 270629 Specdb::CMs 270630 Specdb::CMs 270631 Specdb::CMs 270632 Specdb::CMs 270633 Specdb::CMs 270634 Specdb::CMs 270635 Specdb::CMs 270636 Specdb::CMs 270637 Specdb::CMs 270638 Specdb::CMs 270639 Specdb::CMs 270640 Specdb::CMs 270641 Specdb::CMs 270642 Specdb::CMs 270643 Specdb::CMs 270644 Specdb::CMs 270645 Specdb::CMs 270646 HMDB41308 #<Reference:0x000055ce31688bc0> Black tea Type 1 Green tea Type 1 Herbal tea Type 1 Herbs and Spices Unknown generic Red tea Type 1 Tea Type 1 specific Camellia sinensis 4442