[(E)-2-[(1R,7R,8S,11R,15S)-1-methoxy-4,8,12,12-tetramethyl-3,13-dioxatetracyclo[6.6.2.02,6.011,15]hexadeca-2(6),4-dien-7-yl]ethenyl] 3-methylbut-2-enoate
PubChem CID: 12068759
Connections displayed (default: 10).
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| Topological Polar Surface Area | 57.9 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 766.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(E)-2-[(1R,7R,8S,11R,15S)-1-methoxy-4,8,12,12-tetramethyl-3,13-dioxatetracyclo[6.6.2.02,6.011,15]hexadeca-2(6),4-dien-7-yl]ethenyl] 3-methylbut-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.9 |
| Molecular Formula | C26H36O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MQLDUXIMSMUVOZ-JWKHEBSUSA-N |
| Fcsp3 | 0.6538461538461539 |
| Logs | -1.79 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.928 |
| Compound Name | [(E)-2-[(1R,7R,8S,11R,15S)-1-methoxy-4,8,12,12-tetramethyl-3,13-dioxatetracyclo[6.6.2.02,6.011,15]hexadeca-2(6),4-dien-7-yl]ethenyl] 3-methylbut-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 428.256 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 428.256 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 428.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.348282638709678 |
| Inchi | InChI=1S/C26H36O5/c1-16(2)12-22(27)29-11-9-19-18-13-17(3)31-23(18)26(28-7)15-30-24(4,5)20-8-10-25(19,6)14-21(20)26/h9,11-13,19-21H,8,10,14-15H2,1-7H3/b11-9+/t19-,20+,21-,25-,26-/m0/s1 |
| Smiles | CC1=CC2=C(O1)[C@@]3(COC([C@H]4[C@@H]3C[C@@]([C@H]2/C=C/OC(=O)C=C(C)C)(CC4)C)(C)C)OC |
| 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