1.0 2010-04-08 22:13:30 UTC 2019-11-26 03:15:43 UTC FDB018105 Peltatol B Constituent of Pothomorphe peltata. Peltatol B is found in herbs and spices. C42H58O4 626.9075 626.433510344 3-{2-hydroxy-5-[(6Z)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]phenoxy}-5-[(6Z)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]benzene-1,2-diol 3-{2-hydroxy-5-[(6Z)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]phenoxy}-5-[(6Z)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]benzene-1,2-diol 140872-95-3 CC(C)=CCC\C(C)=C/CCC(C)(C=C)C1=CC(OC2=CC(=CC(O)=C2O)C(C)(CC\C=C(\C)CCC=C(C)C)C=C)=C(O)C=C1 InChI=1S/C42H58O4/c1-11-41(9,25-15-21-32(7)19-13-17-30(3)4)34-23-24-36(43)38(28-34)46-39-29-35(27-37(44)40(39)45)42(10,12-2)26-16-22-33(8)20-14-18-31(5)6/h11-12,17-18,21-24,27-29,43-45H,1-2,13-16,19-20,25-26H2,3-10H3/b32-21-,33-22- SRYUFQNDYPIUQF-PVZQIEDDSA-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 homomonocyclic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Catechols Diarylethers Diphenylethers Hydrocarbon derivatives Phenol ethers Phenoxy compounds 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid Aromatic homomonocyclic compound Benzenoid Catechol Diaryl ether Diphenylether Ether Farsesane sesquiterpenoid Hydrocarbon derivative Monocyclic benzene moiety Organic oxygen compound Organooxygen compound Phenol Phenol ether Phenoxy compound Sesquiterpenoid logp 8.77 ALOGPS logs -5.87 ALOGPS solubility 8.52e-04 g/l ALOGPS logp 12.57 ChemAxon pka_strongest_acidic 6.85 ChemAxon pka_strongest_basic -6.3 ChemAxon iupac 3-{2-hydroxy-5-[(6Z)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]phenoxy}-5-[(6Z)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]benzene-1,2-diol ChemAxon average_mass 626.9075 ChemAxon mono_mass 626.433510344 ChemAxon smiles CC(C)=CCC\C(C)=C/CCC(C)(C=C)C1=CC(OC2=CC(=CC(O)=C2O)C(C)(CC\C=C(\C)CCC=C(C)C)C=C)=C(O)C=C1 ChemAxon formula C42H58O4 ChemAxon inchi InChI=1S/C42H58O4/c1-11-41(9,25-15-21-32(7)19-13-17-30(3)4)34-23-24-36(43)38(28-34)46-39-29-35(27-37(44)40(39)45)42(10,12-2)26-16-22-33(8)20-14-18-31(5)6/h11-12,17-18,21-24,27-29,43-45H,1-2,13-16,19-20,25-26H2,3-10H3/b32-21-,33-22- ChemAxon inchikey SRYUFQNDYPIUQF-PVZQIEDDSA-N ChemAxon polar_surface_area 69.92 ChemAxon refractivity 200.07 ChemAxon polarizability 75.07 ChemAxon rotatable_bond_count 18 ChemAxon acceptor_count 3 ChemAxon donor_count 3 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 13049 Specdb::CMs 45990 Specdb::CMs 571694 Specdb::CMs 571695 Specdb::CMs 571696 Specdb::CMs 571697 Specdb::CMs 571698 Specdb::CMs 571699 Specdb::CMs 571700 Specdb::CMs 571701 Specdb::CMs 571702 Specdb::CMs 571703 Specdb::CMs 571704 Specdb::CMs 571705 Specdb::CMs 793112 Specdb::MsMs 43374 Specdb::MsMs 43375 Specdb::MsMs 43376 Specdb::MsMs 131274 Specdb::MsMs 131275 Specdb::MsMs 131276 Specdb::MsMs 2416522 Specdb::MsMs 2416523 Specdb::MsMs 2416524 Specdb::MsMs 2548771 Specdb::MsMs 2548772 Specdb::MsMs 2548773 HMDB38700 #<Reference:0x000055ce304eb688> Herbs and Spices Unknown generic