1.0 2010-04-08 22:05:19 UTC 2019-11-26 02:57:19 UTC FDB002323 Macrophorin C From Macrophoma fruit rot. Macrophorin C is found in pomes. Macrophorin C C22H32O5 376.4865 376.224974134 5-hydroxy-1-[(6-hydroxy-5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl)methyl]-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one 5-hydroxy-1-[(6-hydroxy-5,5,8a-trimethyl-2-methylidene-hexahydro-1H-naphthalen-1-yl)methyl]-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one 85764-11-0 CC1(C)C(O)CCC2(C)C(CC34OC3C(O)C(CO)=CC4=O)C(=C)CCC12 InChI=1S/C22H32O5/c1-12-5-6-15-20(2,3)16(24)7-8-21(15,4)14(12)10-22-17(25)9-13(11-23)18(26)19(22)27-22/h9,14-16,18-19,23-24,26H,1,5-8,10-11H2,2-4H3 ZJIGIRXWBMNWPJ-UHFFFAOYSA-N belongs to the class of organic compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond. Cyclohexenones Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Aliphatic heteropolycyclic compounds Cyclic alcohols and derivatives Dialkyl ethers Epoxides Hydrocarbon derivatives Organic oxides Oxacyclic compounds Primary alcohols Secondary alcohols Alcohol Aliphatic heteropolycyclic compound Cyclic alcohol Cyclohexenone Dialkyl ether Ether Hydrocarbon derivative Organic oxide Organoheterocyclic compound Oxacycle Oxirane Primary alcohol Secondary alcohol logp 1.80 ALOGPS logs -3.22 ALOGPS solubility 2.26e-01 g/l ALOGPS melting_point Mp 113-116° logp 1.9 ChemAxon pka_strongest_acidic 13.18 ChemAxon pka_strongest_basic -0.83 ChemAxon iupac 5-hydroxy-1-[(6-hydroxy-5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl)methyl]-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one ChemAxon average_mass 376.4865 ChemAxon mono_mass 376.224974134 ChemAxon smiles CC1(C)C(O)CCC2(C)C(CC34OC3C(O)C(CO)=CC4=O)C(=C)CCC12 ChemAxon formula C22H32O5 ChemAxon inchi InChI=1S/C22H32O5/c1-12-5-6-15-20(2,3)16(24)7-8-21(15,4)14(12)10-22-17(25)9-13(11-23)18(26)19(22)27-22/h9,14-16,18-19,23-24,26H,1,5-8,10-11H2,2-4H3 ChemAxon inchikey ZJIGIRXWBMNWPJ-UHFFFAOYSA-N ChemAxon polar_surface_area 90.29 ChemAxon refractivity 102.17 ChemAxon polarizability 41.33 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 5 ChemAxon donor_count 3 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 16406 Specdb::CMs 41937 Specdb::CMs 133913 Specdb::CMs 141647 Specdb::MsMs 85485 Specdb::MsMs 85486 Specdb::MsMs 85487 Specdb::MsMs 147588 Specdb::MsMs 147589 Specdb::MsMs 147590 Specdb::MsMs 2468239 Specdb::MsMs 2468240 Specdb::MsMs 2468241 Specdb::MsMs 2497853 Specdb::MsMs 2497854 Specdb::MsMs 2497855 HMDB30455 #<Reference:0x000055ce306ca4b8> Pomes Unknown generic