(1R,2R,4aS,8aR)-1-[(E)-5-hydroxy-3-methylpent-3-enyl]-2,4a,5,5-tetramethyl-3,4,6,7,8,8a-hexahydro-1H-naphthalen-2-ol
PubChem CID: 163022764
Connections displayed (default: 10).
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| Topological Polar Surface Area | 40.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 425.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,2R,4aS,8aR)-1-[(E)-5-hydroxy-3-methylpent-3-enyl]-2,4a,5,5-tetramethyl-3,4,6,7,8,8a-hexahydro-1H-naphthalen-2-ol |
| Prediction Hob | 1.0 |
| Xlogp | 5.1 |
| Molecular Formula | C20H36O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PSLCTZOBRFAUNH-HHQLMWAKSA-N |
| Fcsp3 | 0.9 |
| Logs | -5.259 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.367 |
| Compound Name | (1R,2R,4aS,8aR)-1-[(E)-5-hydroxy-3-methylpent-3-enyl]-2,4a,5,5-tetramethyl-3,4,6,7,8,8a-hexahydro-1H-naphthalen-2-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 308.272 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 308.272 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 308.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.701737199999999 |
| Inchi | InChI=1S/C20H36O2/c1-15(10-14-21)8-9-17-16-7-6-11-18(2,3)19(16,4)12-13-20(17,5)22/h10,16-17,21-22H,6-9,11-14H2,1-5H3/b15-10+/t16-,17-,19+,20-/m1/s1 |
| Smiles | C/C(=C\CO)/CC[C@@H]1[C@H]2CCCC([C@]2(CC[C@@]1(C)O)C)(C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Abies Veitchii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ainsliaea Macrocephala (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Boronia Ternata (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Buxus Microphylla (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Casearia Membranacea (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Cephalaria Ambrosioides (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Cinnamomum Kotoense (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Colchicum Robustum (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Conospermum Teretifolium (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Cytisus Ratisbonensis (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Dicoma Anomala (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Epidendrum Rigidum (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Galeopsis Tetrahit (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Luculia Pinceana (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Marrubium Vulgare (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Nepeta Cataria (Plant) Rel Props:Source_db:cmaup_ingredients - 17. Outgoing r'ship
FOUND_INto/from Pinus Mugo (Plant) Rel Props:Source_db:cmaup_ingredients - 18. Outgoing r'ship
FOUND_INto/from Pityrogramma Ebenea (Plant) Rel Props:Source_db:cmaup_ingredients - 19. Outgoing r'ship
FOUND_INto/from Strychnos Camptoneura (Plant) Rel Props:Source_db:cmaup_ingredients - 20. Outgoing r'ship
FOUND_INto/from Vellozia Nivea (Plant) Rel Props:Source_db:cmaup_ingredients - 21. Outgoing r'ship
FOUND_INto/from Zanthoxylum Ailanthoides (Plant) Rel Props:Source_db:cmaup_ingredients