1.0 2010-04-08 22:11:35 UTC 2019-11-26 03:11:05 UTC FDB014999 Furoeremophilone 1 Constituent of Smyrnium olusatrum (alexanders). Furoeremophilone 1 is found in green vegetables. Furoeremophilone 1 C15H20O2 232.3181 232.146329884 3,4a,5-trimethyl-4H,4aH,5H,6H,7H,8H,8aH,9H-naphtho[2,3-b]furan-8-one 3,4a,5-trimethyl-4H,5H,6H,7H,8aH,9H-naphtho[2,3-b]furan-8-one 52061-43-5 CC1CCC(=O)C2CC3=C(CC12C)C(C)=CO3 InChI=1S/C15H20O2/c1-9-8-17-14-6-12-13(16)5-4-10(2)15(12,3)7-11(9)14/h8,10,12H,4-7H2,1-3H3 MHEQQQWHNMVBFL-UHFFFAOYSA-N belongs to the class of organic compounds known as eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids. These are sesquiterpenoids with a structure based either on the eremophilane skeleton, its 8,9-seco derivative, or the furoeremophilane skeleton. Eremophilanes have been shown to be derived from eudesmanes by migration of the methyl group at C-10 to C-5. Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids Organic compounds Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Aromatic heteropolycyclic compounds Benzofurans Furans Heteroaromatic compounds Hydrocarbon derivatives Ketones Naphthofurans Organic oxides Oxacyclic compounds Aromatic heteropolycyclic compound Benzofuran Carbonyl group Furan Furoeremophilane sesquiterpenoid Heteroaromatic compound Hydrocarbon derivative Ketone Naphthofuran Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle logp 3.51 ALOGPS logs -3.93 ALOGPS solubility 2.75e-02 g/l ALOGPS melting_point Mp 72-73° logp 3.51 ChemAxon pka_strongest_acidic 19.9 ChemAxon pka_strongest_basic -2.6 ChemAxon iupac 3,4a,5-trimethyl-4H,4aH,5H,6H,7H,8H,8aH,9H-naphtho[2,3-b]furan-8-one ChemAxon average_mass 232.3181 ChemAxon mono_mass 232.146329884 ChemAxon smiles CC1CCC(=O)C2CC3=C(CC12C)C(C)=CO3 ChemAxon formula C15H20O2 ChemAxon inchi InChI=1S/C15H20O2/c1-9-8-17-14-6-12-13(16)5-4-10(2)15(12,3)7-11(9)14/h8,10,12H,4-7H2,1-3H3 ChemAxon inchikey MHEQQQWHNMVBFL-UHFFFAOYSA-N ChemAxon polar_surface_area 30.21 ChemAxon refractivity 67.31 ChemAxon polarizability 26.66 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 11379 Specdb::CMs 148219 Specdb::MsMs 56295 Specdb::MsMs 56296 Specdb::MsMs 56297 Specdb::MsMs 111675 Specdb::MsMs 111676 Specdb::MsMs 111677 Specdb::MsMs 2751571 Specdb::MsMs 2751572 Specdb::MsMs 2751573 Specdb::MsMs 2930544 Specdb::MsMs 2930545 Specdb::MsMs 2930546 HMDB36148 #<Reference:0x000055ce32a80cb8> Green vegetables Unknown generic