(1E)-2-((3S,4R,5S,7S)-1,3,4,5,6,7-Hexahydro-7-hydroxy-5-methyl-5-(4-methyl-3-penten-1-yl)-3-(2-oxopropyl)-4-isobenzofuranyl)ethenyl 3-methyl-2-butenoate
PubChem CID: 10645581
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| Compound Synonyms | 205514-80-3, (1E)-2-[(3S,4R,5S,7S)-1,3,4,5,6,7-Hexahydro-7-hydroxy-5-methyl-5-(4-methyl-3-penten-1-yl)-3-(2-oxopropyl)-4-isobenzofuranyl]ethenyl 3-methyl-2-butenoate, (1E)-2-((3S,4R,5S,7S)-1,3,4,5,6,7-Hexahydro-7-hydroxy-5-methyl-5-(4-methyl-3-penten-1-yl)-3-(2-oxopropyl)-4-isobenzofuranyl)ethenyl 3-methyl-2-butenoate, DTXSID201100152 |
|---|---|
| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 777.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(E)-2-[(3S,4R,5S,7S)-7-hydroxy-5-methyl-5-(4-methylpent-3-enyl)-3-(2-oxopropyl)-3,4,6,7-tetrahydro-1H-2-benzofuran-4-yl]ethenyl] 3-methylbut-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.2 |
| Molecular Formula | C25H36O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DOUGJCUAIIVOOP-XFTRUYOKSA-N |
| Fcsp3 | 0.6 |
| Logs | -3.403 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.093 |
| Compound Name | (1E)-2-((3S,4R,5S,7S)-1,3,4,5,6,7-Hexahydro-7-hydroxy-5-methyl-5-(4-methyl-3-penten-1-yl)-3-(2-oxopropyl)-4-isobenzofuranyl)ethenyl 3-methyl-2-butenoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 416.256 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 416.256 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 416.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.876159600000001 |
| Inchi | InChI=1S/C25H36O5/c1-16(2)8-7-10-25(6)14-21(27)19-15-30-22(13-18(5)26)24(19)20(25)9-11-29-23(28)12-17(3)4/h8-9,11-12,20-22,27H,7,10,13-15H2,1-6H3/b11-9+/t20-,21-,22-,25-/m0/s1 |
| Smiles | CC(=CCC[C@]1(C[C@@H](C2=C([C@@H]1/C=C/OC(=O)C=C(C)C)[C@@H](OC2)CC(=O)C)O)C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Agave Rigidissima (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Berberis Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Heliotropium Europaeum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Isodon Nervosus (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Isodon Xerophilus (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Lonicera Fulvotomentosa (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Strychnos Angustiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Viburnum Awabuki (Plant) Rel Props:Source_db:cmaup_ingredients