methyl (1R,2R,4aS)-1-hydroxy-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalene-2-carboxylate
PubChem CID: 14705659
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 63.6 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 424.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | methyl (1R,2R,4aS)-1-hydroxy-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalene-2-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Molecular Formula | C14H20O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ROVPHHLNVRMBKA-IUPBHXKESA-N |
| Fcsp3 | 0.7142857142857143 |
| Logs | -1.726 |
| Rotatable Bond Count | 2.0 |
| Logd | -0.224 |
| Compound Name | methyl (1R,2R,4aS)-1-hydroxy-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalene-2-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 252.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 252.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 252.31 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.148021999999999 |
| Inchi | InChI=1S/C14H20O4/c1-8-10(15)5-7-14(2)6-4-9(13(17)18-3)12(16)11(8)14/h9,12,16H,4-7H2,1-3H3/t9-,12-,14+/m1/s1 |
| Smiles | CC1=C2[C@@H]([C@@H](CC[C@]2(CCC1=O)C)C(=O)OC)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dovyalis Abyssinica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Eucalyptus Cordata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Fritillaria Ussuriensis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Jasonia Montana (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Nephelium Mutabile (Plant) Rel Props:Source_db:cmaup_ingredients