2-[(1S,2R,3S,9S)-3,9-dimethyl-3-(4-methylpent-3-enyl)-8,12-dioxatricyclo[7.2.1.01,6]dodec-5-en-2-yl]ethenyl 3-methylbut-2-enoate
PubChem CID: 163005160
Connections displayed (default: 10).
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| Topological Polar Surface Area | 44.8 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 766.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 2-[(1S,2R,3S,9S)-3,9-dimethyl-3-(4-methylpent-3-enyl)-8,12-dioxatricyclo[7.2.1.01,6]dodec-5-en-2-yl]ethenyl 3-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 5.3 |
| Molecular Formula | C25H36O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DYJKAEXCVPJAAQ-DDKRZIBASA-N |
| Fcsp3 | 0.64 |
| Logs | -5.44 |
| Rotatable Bond Count | 7.0 |
| Logd | 4.315 |
| Compound Name | 2-[(1S,2R,3S,9S)-3,9-dimethyl-3-(4-methylpent-3-enyl)-8,12-dioxatricyclo[7.2.1.01,6]dodec-5-en-2-yl]ethenyl 3-methylbut-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 400.261 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 400.261 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 400.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.225665800000001 |
| Inchi | InChI=1S/C25H36O4/c1-18(2)8-7-11-23(5)12-9-20-17-28-24(6)13-14-25(20,29-24)21(23)10-15-27-22(26)16-19(3)4/h8-10,15-16,21H,7,11-14,17H2,1-6H3/t21-,23+,24+,25-/m1/s1 |
| Smiles | CC(=CCC[C@]1(CC=C2CO[C@@]3(CC[C@@]2([C@@H]1C=COC(=O)C=C(C)C)O3)C)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 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