methyl (3R)-5-[(1R,2R,4aR,8aS)-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-3-methylpentanoate
PubChem CID: 163007148
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| Topological Polar Surface Area | 26.3 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 414.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | methyl (3R)-5-[(1R,2R,4aR,8aS)-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-3-methylpentanoate |
| Prediction Hob | 0.0 |
| Xlogp | 7.3 |
| Molecular Formula | C21H38O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XXPXTLXIXAJIIH-PLQGUWCTSA-N |
| Fcsp3 | 0.9523809523809524 |
| Logs | -6.438 |
| Rotatable Bond Count | 6.0 |
| Logd | 5.904 |
| Compound Name | methyl (3R)-5-[(1R,2R,4aR,8aS)-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-3-methylpentanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 322.287 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 322.287 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 322.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.0616046 |
| Inchi | InChI=1S/C21H38O2/c1-15(14-19(22)23-6)8-10-17-16(2)9-11-18-20(3,4)12-7-13-21(17,18)5/h15-18H,7-14H2,1-6H3/t15-,16-,17-,18-,21+/m1/s1 |
| Smiles | C[C@@H]1CC[C@H]2[C@]([C@@H]1CC[C@@H](C)CC(=O)OC)(CCCC2(C)C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Actinidia Polygama (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Phyllanthus Niruri (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Uncaria Callophylla (Plant) Rel Props:Source_db:cmaup_ingredients