(1R,2S,3R,4R,5R)-3,4-dihydroxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxylic acid
PubChem CID: 163190290
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 77.8 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 239.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,2S,3R,4R,5R)-3,4-dihydroxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 1.0 |
| Molecular Formula | C11H20O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JHSRSEOMALBHGQ-HOTMZDKISA-N |
| Fcsp3 | 0.9090909090909092 |
| Logs | -1.0 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.528 |
| Compound Name | (1R,2S,3R,4R,5R)-3,4-dihydroxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxylic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 216.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 216.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 216.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.7041174 |
| Inchi | InChI=1S/C11H20O4/c1-5(2)8-7(11(14)15)4-6(3)9(12)10(8)13/h5-10,12-13H,4H2,1-3H3,(H,14,15)/t6-,7-,8+,9-,10-/m1/s1 |
| Smiles | C[C@@H]1C[C@H]([C@@H]([C@H]([C@@H]1O)O)C(C)C)C(=O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 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