methyl (1S,4aR,5S,8aS)-1,4a-dimethyl-6-methylidene-5-(3-oxobutyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
PubChem CID: 162844508
Connections displayed (default: 10).
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| Topological Polar Surface Area | 43.4 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 481.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | methyl (1S,4aR,5S,8aS)-1,4a-dimethyl-6-methylidene-5-(3-oxobutyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Molecular Formula | C19H30O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FYUKPQHYILWIKD-DKKFBQAASA-N |
| Fcsp3 | 0.7894736842105263 |
| Logs | -3.176 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.362 |
| Compound Name | methyl (1S,4aR,5S,8aS)-1,4a-dimethyl-6-methylidene-5-(3-oxobutyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 306.219 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 306.219 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 306.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7283652 |
| Inchi | InChI=1S/C19H30O3/c1-13-7-10-16-18(3,15(13)9-8-14(2)20)11-6-12-19(16,4)17(21)22-5/h15-16H,1,6-12H2,2-5H3/t15-,16-,18+,19-/m0/s1 |
| Smiles | CC(=O)CC[C@H]1C(=C)CC[C@H]2[C@@]1(CCC[C@]2(C)C(=O)OC)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aglaia Meridionalis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Allium Ursinum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Ammi Majus (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Arcangelisia Gusanlung (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Artemisia Schmidtiana (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Brickellia Pendula (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Chamaemelum Scariosum (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Citrus Tankan (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Cleidion Brevipetiolatum (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Coleus Carnosus (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Copaifera Paupera (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Crotalaria Lechnaultii (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Dunaliella Acidophila (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Entandrophragma Cylindricum (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Escallonia Philippiana (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Ficus Maxima (Plant) Rel Props:Source_db:cmaup_ingredients - 17. Outgoing r'ship
FOUND_INto/from Gleichenia Glauca (Plant) Rel Props:Source_db:cmaup_ingredients - 18. Outgoing r'ship
FOUND_INto/from Helipterum Strictum (Plant) Rel Props:Source_db:cmaup_ingredients - 19. Outgoing r'ship
FOUND_INto/from Hesperocyparis Nevadensis (Plant) Rel Props:Source_db:cmaup_ingredients - 20. Outgoing r'ship
FOUND_INto/from Hippocratea Indica (Plant) Rel Props:Source_db:cmaup_ingredients - 21. Outgoing r'ship
FOUND_INto/from Juniperus Thurifera (Plant) Rel Props:Source_db:cmaup_ingredients - 22. Outgoing r'ship
FOUND_INto/from Lathyrus Macrorrhizus (Plant) Rel Props:Source_db:cmaup_ingredients - 23. Outgoing r'ship
FOUND_INto/from Leptospermum Scoparium (Plant) Rel Props:Source_db:cmaup_ingredients - 24. Outgoing r'ship
FOUND_INto/from Magnolia Acuminata (Plant) Rel Props:Source_db:cmaup_ingredients - 25. Outgoing r'ship
FOUND_INto/from Matteuccia Struthiopteris (Plant) Rel Props:Source_db:cmaup_ingredients - 26. Outgoing r'ship
FOUND_INto/from Millettia Racemosa (Plant) Rel Props:Source_db:cmaup_ingredients - 27. Outgoing r'ship
FOUND_INto/from Ophioglossum Vulgatum (Plant) Rel Props:Source_db:cmaup_ingredients - 28. Outgoing r'ship
FOUND_INto/from Plumbago Europaea (Plant) Rel Props:Source_db:cmaup_ingredients - 29. Outgoing r'ship
FOUND_INto/from Senecio Erraticus (Plant) Rel Props:Source_db:cmaup_ingredients - 30. Outgoing r'ship
FOUND_INto/from Simmondsia Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 31. Outgoing r'ship
FOUND_INto/from Tabebuia Rosea (Plant) Rel Props:Source_db:cmaup_ingredients - 32. Outgoing r'ship
FOUND_INto/from Tanacetum Santolina (Plant) Rel Props:Source_db:cmaup_ingredients - 33. Outgoing r'ship
FOUND_INto/from Timonius Kaniensis (Plant) Rel Props:Source_db:cmaup_ingredients