methyl 2-[(4aR,7S,8R,8aR)-7-hydroxy-8,8a-dimethyl-3-oxo-4,4a,5,6,7,8-hexahydronaphthalen-2-yl]prop-2-enoate
PubChem CID: 21602836
Connections displayed (default: 10).
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| Prediction Swissadme | 1.0 |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Inchi Key | IUQWADKHTZKHCO-NGOBNIPXSA-N |
| Fcsp3 | 0.625 |
| Rotatable Bond Count | 3.0 |
| Heavy Atom Count | 20.0 |
| Compound Name | methyl 2-[(4aR,7S,8R,8aR)-7-hydroxy-8,8a-dimethyl-3-oxo-4,4a,5,6,7,8-hexahydronaphthalen-2-yl]prop-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 278.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 278.152 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 491.0 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 278.34 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | methyl 2-[(4aR,7S,8R,8aR)-7-hydroxy-8,8a-dimethyl-3-oxo-4,4a,5,6,7,8-hexahydronaphthalen-2-yl]prop-2-enoate |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -2.7726576 |
| Inchi | InChI=1S/C16H22O4/c1-9(15(19)20-4)12-8-16(3)10(2)13(17)6-5-11(16)7-14(12)18/h8,10-11,13,17H,1,5-7H2,2-4H3/t10-,11+,13-,16+/m0/s1 |
| Smiles | C[C@H]1[C@H](CC[C@H]2[C@@]1(C=C(C(=O)C2)C(=C)C(=O)OC)C)O |
| Xlogp | 2.2 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C16H22O4 |
- 1. Outgoing r'ship
FOUND_INto/from Acacia Armata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Adonis Sutchuenensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Astragalus Ernestii (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Berneuxia Thibetica (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Bongardia Chrysogonum (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Eragrostis Curvula (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Fritillaria Meleagris (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Isophysis Tasmanica (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Lonchocarpus Laxiflorus (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Matricaria Matricarioides (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Metasequoia Glyptostroboides (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Petasites Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Plantago Lundborgii (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Sideritis Arborescens (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Solanum Pseudoquina (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Triadica Sebifera (Plant) Rel Props:Source_db:cmaup_ingredients