[(1S,2S,3E,5R,7E,11R)-8-formyl-5-[(E)-4-hydroxy-4-methylpent-2-enyl]-1,5-dimethyl-12-oxabicyclo[9.1.0]dodeca-3,7-dien-2-yl] 3-methylbut-2-enoate
PubChem CID: 162897130
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 76.1 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 768.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(1S,2S,3E,5R,7E,11R)-8-formyl-5-[(E)-4-hydroxy-4-methylpent-2-enyl]-1,5-dimethyl-12-oxabicyclo[9.1.0]dodeca-3,7-dien-2-yl] 3-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 4.2 |
| Molecular Formula | C25H36O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZCZKJKIOPWIFME-MSLVPRIHSA-N |
| Fcsp3 | 0.6 |
| Logs | -4.056 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.909 |
| Compound Name | [(1S,2S,3E,5R,7E,11R)-8-formyl-5-[(E)-4-hydroxy-4-methylpent-2-enyl]-1,5-dimethyl-12-oxabicyclo[9.1.0]dodeca-3,7-dien-2-yl] 3-methylbut-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| 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 | 3.0 |
| Esol | -4.587759600000002 |
| Inchi | InChI=1S/C25H36O5/c1-18(2)16-22(27)29-20-11-15-24(5,13-7-12-23(3,4)28)14-10-19(17-26)8-9-21-25(20,6)30-21/h7,10-12,15-17,20-21,28H,8-9,13-14H2,1-6H3/b12-7+,15-11+,19-10+/t20-,21+,24+,25+/m0/s1 |
| Smiles | CC(=CC(=O)O[C@H]1/C=C/[C@](C/C=C(\CC[C@@H]2[C@@]1(O2)C)/C=O)(C)C/C=C/C(C)(C)O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 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