1.0 2020-04-02 17:51:43 UTC 2025-11-19 03:07:54 UTC FDB097353 Rose oxide (cis) C21H24O9 420.414 420.142032353 (2S,4R)-4-methyl-2-(2-methylprop-1-en-1-yl)oxane (2S,4R)-4-methyl-2-(2-methylprop-1-en-1-yl)oxane COC1=C(O)C=C(\C=C\C2=CC(O)=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C2)C=C1 InChI=1S/C21H24O9/c1-28-16-5-4-11(8-15(16)24)2-3-12-6-13(23)9-14(7-12)29-21-20(27)19(26)18(25)17(10-22)30-21/h2-9,17-27H,10H2,1H3/b3-2+/t17-,18-,19+,20-,21-/m1/s1 GKAJCVFOJGXVIA-DXKBKAGUSA-N belongs to the class of organic compounds known as oxanes. Oxanes are compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms. Oxanes Organic compounds Organoheterocyclic compounds Oxanes Aliphatic heteromonocyclic compounds Dialkyl ethers Hydrocarbon derivatives Oxacyclic compounds Aliphatic heteromonocyclic compound Dialkyl ether Ether Hydrocarbon derivative Organic oxygen compound Organooxygen compound Oxacycle Oxane logp 3.30 ALOGPS logs -2.62 ALOGPS solubility 3.74e-01 g/l ALOGPS logp 2.68 ChemAxon pka_strongest_basic -4.2 ChemAxon iupac (2S,4R)-4-methyl-2-(2-methylprop-1-en-1-yl)oxane ChemAxon average_mass 420.414 ChemAxon mono_mass 420.142032353 ChemAxon smiles COC1=C(O)C=C(\C=C\C2=CC(O)=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C2)C=C1 ChemAxon formula C21H24O9 ChemAxon inchi InChI=1S/C21H24O9/c1-28-16-5-4-11(8-15(16)24)2-3-12-6-13(23)9-14(7-12)29-21-20(27)19(26)18(25)17(10-22)30-21/h2-9,17-27H,10H2,1H3/b3-2+/t17-,18-,19+,20-,21-/m1/s1 ChemAxon inchikey GKAJCVFOJGXVIA-DXKBKAGUSA-N ChemAxon polar_surface_area 9.23 ChemAxon refractivity 48.49 ChemAxon polarizability 19.36 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 240121 Specdb::MsMs 240122 Specdb::MsMs 240123 Specdb::MsMs 242176 Specdb::MsMs 242177 Specdb::MsMs 242178 Specdb::CMs 5666 Grape Type 1 specific Vitis 3603 Grape wine Type 2 specific Lichee Type 1 specific Litchi chinensis 151069 Milk (Cow) Type 2 specific 1.26 1.57 1.0 uM