dimethyl (1R,2E,6R,8R,11Z,15S)-8-methyl-15-propan-2-yl-7,16-dioxatricyclo[13.1.0.06,8]hexadeca-2,11-diene-3,12-dicarboxylate
PubChem CID: 163084645
Connections displayed (default: 10).
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| Topological Polar Surface Area | 77.7 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 693.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | dimethyl (1R,2E,6R,8R,11Z,15S)-8-methyl-15-propan-2-yl-7,16-dioxatricyclo[13.1.0.06,8]hexadeca-2,11-diene-3,12-dicarboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C22H32O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CMMSHXJIVVKGEQ-NADQPTSTSA-N |
| Fcsp3 | 0.7272727272727273 |
| Logs | -4.621 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.845 |
| Compound Name | dimethyl (1R,2E,6R,8R,11Z,15S)-8-methyl-15-propan-2-yl-7,16-dioxatricyclo[13.1.0.06,8]hexadeca-2,11-diene-3,12-dicarboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 392.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 392.22 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 392.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.041350400000002 |
| Inchi | InChI=1S/C22H32O6/c1-14(2)22-12-10-15(19(23)25-4)7-6-11-21(3)17(27-21)9-8-16(20(24)26-5)13-18(22)28-22/h7,13-14,17-18H,6,8-12H2,1-5H3/b15-7-,16-13+/t17-,18-,21-,22+/m1/s1 |
| Smiles | CC(C)[C@@]12CC/C(=C/CC[C@@]3([C@H](O3)CC/C(=C\[C@H]1O2)/C(=O)OC)C)/C(=O)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acanthosyris Spinescens (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Agrimonia Eupatoria (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Alluaudia Humbertii (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Alstonia Lanceolifera (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Artemisia Caerulescens (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Campanula Medium (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Cheilanthes Tenuifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Echinops Spinosissimus (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Eruca Vesicaria (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Euphorbia Nivulia (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Gleditsia Triacanthos (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Hedyotis Lawsoniae (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Helipterum Venustum (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Humboldtia Laurifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Ilex Macropoda (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Lycium Cestroides (Plant) Rel Props:Source_db:cmaup_ingredients - 17. Outgoing r'ship
FOUND_INto/from Magnolia Salicifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 18. Outgoing r'ship
FOUND_INto/from Monostroma Fuscum (Plant) Rel Props:Source_db:cmaup_ingredients - 19. Outgoing r'ship
FOUND_INto/from Paepalanthus Hilairei (Plant) Rel Props:Source_db:cmaup_ingredients - 20. Outgoing r'ship
FOUND_INto/from Palhinhaea Cernua (Plant) Rel Props:Source_db:cmaup_ingredients - 21. Outgoing r'ship
FOUND_INto/from Pieris Formosa (Plant) Rel Props:Source_db:cmaup_ingredients - 22. Outgoing r'ship
FOUND_INto/from Pterocaulon Alopecuroides (Plant) Rel Props:Source_db:cmaup_ingredients - 23. Outgoing r'ship
FOUND_INto/from Rhabdodendron Amazonicum (Plant) Rel Props:Source_db:cmaup_ingredients - 24. Outgoing r'ship
FOUND_INto/from Selaginella Uncinata (Plant) Rel Props:Source_db:cmaup_ingredients - 25. Outgoing r'ship
FOUND_INto/from Senna Siamea (Plant) Rel Props:Source_db:cmaup_ingredients - 26. Outgoing r'ship
FOUND_INto/from Sloanea Zuliaensis (Plant) Rel Props:Source_db:cmaup_ingredients - 27. Outgoing r'ship
FOUND_INto/from Tetracera Rosiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 28. Outgoing r'ship
FOUND_INto/from Teucrium Montanum (Plant) Rel Props:Source_db:cmaup_ingredients - 29. Outgoing r'ship
FOUND_INto/from Tillandsia Fragrans (Plant) Rel Props:Source_db:cmaup_ingredients - 30. Outgoing r'ship
FOUND_INto/from Udotea Cyathiformis (Plant) Rel Props:Source_db:cmaup_ingredients - 31. Outgoing r'ship
FOUND_INto/from Uvariopsis Tripetala (Plant) Rel Props:Source_db:cmaup_ingredients