1.0 2020-04-02 17:46:32 UTC 2025-11-19 03:07:47 UTC FDB097299 Isocaryophyllene C56H100O6 869.41 868.75199094 (1R,4Z,9S)-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene isocaryophyllene [H][C@](COC(=O)CCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC InChI=1S/C56H100O6/c1-4-7-10-13-16-19-22-24-26-27-28-29-31-32-34-37-40-43-46-49-55(58)61-52-53(51-60-54(57)48-45-42-39-36-21-18-15-12-9-6-3)62-56(59)50-47-44-41-38-35-33-30-25-23-20-17-14-11-8-5-2/h8,11,17,20,25,30,35,38,53H,4-7,9-10,12-16,18-19,21-24,26-29,31-34,36-37,39-52H2,1-3H3/b11-8-,20-17-,30-25-,38-35-/t53-/m0/s1 GUYIIRIEUDZMHW-XKMOIMIYSA-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 Aliphatic homopolycyclic compounds Branched unsaturated hydrocarbons Cyclic olefins Polycyclic hydrocarbons Unsaturated aliphatic hydrocarbons Aliphatic homopolycyclic compound Branched unsaturated hydrocarbon Caryophyllane sesquiterpenoid Cyclic olefin Hydrocarbon Olefin Polycyclic hydrocarbon Sesquiterpenoid Unsaturated aliphatic hydrocarbon Unsaturated hydrocarbon Caryophyllane sesquiterpenoids Caryophyllane sesquiterpenoids Humulenes sesquiterpenoid logp 5.35 ALOGPS logs -4.83 ALOGPS solubility 3.01e-03 g/l ALOGPS logp 4.52 ChemAxon iupac (1R,4Z,9S)-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene ChemAxon average_mass 869.41 ChemAxon mono_mass 868.75199094 ChemAxon smiles [H][C@](COC(=O)CCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC ChemAxon formula C56H100O6 ChemAxon inchi InChI=1S/C56H100O6/c1-4-7-10-13-16-19-22-24-26-27-28-29-31-32-34-37-40-43-46-49-55(58)61-52-53(51-60-54(57)48-45-42-39-36-21-18-15-12-9-6-3)62-56(59)50-47-44-41-38-35-33-30-25-23-20-17-14-11-8-5-2/h8,11,17,20,25,30,35,38,53H,4-7,9-10,12-16,18-19,21-24,26-29,31-34,36-37,39-52H2,1-3H3/b11-8-,20-17-,30-25-,38-35-/t53-/m0/s1 ChemAxon inchikey GUYIIRIEUDZMHW-XKMOIMIYSA-N ChemAxon polar_surface_area 0 ChemAxon refractivity 67.45 ChemAxon polarizability 26 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 0 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 5950 Specdb::CMs 168953 Specdb::MsMs 241300 Specdb::MsMs 241301 Specdb::MsMs 241302 Specdb::MsMs 243355 Specdb::MsMs 243356 Specdb::MsMs 243357 Specdb::MsMs 2312822 Specdb::MsMs 2312823 Specdb::MsMs 2312824 Specdb::MsMs 2653208 Specdb::MsMs 2653209 Specdb::MsMs 2653210 HMDB0061779 Cloves Type 1 specific Syzygium aromaticum 219868 Milk (Cow) Type 2 specific 25.91 109.0 0.23 uM