1.0 2010-04-08 22:05:06 UTC 2025-11-18 22:32:53 UTC FDB001776 (8'R)-Neochrome Isolated from ripe hips of Rosa pomifera, present in other plants, e.g. Citrus subspecies [CCD]. (8'R)-Neochrome is found in guava. (8'R)-Neochrome C41H58O3 598.8974 598.438595722 (1R,3S)-6-[(1M,3E,5E,7E,9E,11E,13E,15E)-16-[(2R,6S,7aR)-4,4,6,7a-tetramethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-2-yl]-3,7,12-trimethylheptadeca-1,3,5,7,9,11,13,15-octaen-1-ylidene]-1,5,5-trimethylcyclohexane-1,3-diol (1R,3S)-6-[(1M,3E,5E,7E,9E,11E,13E,15E)-16-[(2R,6S,7aR)-4,4,6,7a-tetramethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl]-3,7,12-trimethylheptadeca-1,3,5,7,9,11,13,15-octaen-1-ylidene]-1,5,5-trimethylcyclohexane-1,3-diol 59491-56-4 C[C@@H]1C[C@@]2(C)O[C@H](C=C2C(C)(C)C1)C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)C=[C@]=C1C(C)(C)C[C@H](O)C[C@@]1(C)O InChI=1S/C41H58O3/c1-29(18-14-19-31(3)22-23-36-39(8,9)27-34(42)28-40(36,10)43)16-12-13-17-30(2)20-15-21-33(5)35-24-37-38(6,7)25-32(4)26-41(37,11)44-35/h12-22,24,32,34-35,42-43H,25-28H2,1-11H3/b13-12+,18-14+,20-15+,29-16+,30-17+,31-19+,33-21+/t23-,32-,34-,35+,40+,41+/m0/s1 CLGFMDWNSYMFRK-NMRGWMEGSA-N logp 9.07 ALOGPS logs -6.00 ALOGPS solubility 6.04e-04 g/l ALOGPS logp 8.17 ChemAxon pka_strongest_acidic 14.04 ChemAxon pka_strongest_basic -2.7 ChemAxon iupac (1R,3S)-6-[(1M,3E,5E,7E,9E,11E,13E,15E)-16-[(2R,6S,7aR)-4,4,6,7a-tetramethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-2-yl]-3,7,12-trimethylheptadeca-1,3,5,7,9,11,13,15-octaen-1-ylidene]-1,5,5-trimethylcyclohexane-1,3-diol ChemAxon average_mass 598.8974 ChemAxon mono_mass 598.438595722 ChemAxon smiles C[C@@H]1C[C@@]2(C)O[C@H](C=C2C(C)(C)C1)C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)C=[C@]=C1C(C)(C)C[C@H](O)C[C@@]1(C)O ChemAxon formula C41H58O3 ChemAxon inchi InChI=1S/C41H58O3/c1-29(18-14-19-31(3)22-23-36-39(8,9)27-34(42)28-40(36,10)43)16-12-13-17-30(2)20-15-21-33(5)35-24-37-38(6,7)25-32(4)26-41(37,11)44-35/h12-22,24,32,34-35,42-43H,25-28H2,1-11H3/b13-12+,18-14+,20-15+,29-16+,30-17+,31-19+,33-21+/t23-,32-,34-,35+,40+,41+/m0/s1 ChemAxon inchikey CLGFMDWNSYMFRK-NMRGWMEGSA-N ChemAxon polar_surface_area 49.69 ChemAxon refractivity 196.83 ChemAxon polarizability 75.22 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 3 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon HMDB30100 Guava Type 1 specific Psidium guajava 120290