methyl (3R)-5-[(1R,2S,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoate
PubChem CID: 162897319
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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 | 466.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | methyl (3R)-5-[(1R,2S,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoate |
| Prediction Hob | 0.0 |
| Xlogp | 6.4 |
| Molecular Formula | C21H36O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YUEPUZZVVDBCKC-ITXZTEAGSA-N |
| Fcsp3 | 0.8571428571428571 |
| Logs | -5.536 |
| Rotatable Bond Count | 6.0 |
| Logd | 5.059 |
| Compound Name | methyl (3R)-5-[(1R,2S,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 320.272 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 320.272 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 320.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.4884054 |
| Inchi | InChI=1S/C21H36O2/c1-15(14-19(22)23-6)10-12-20(4)17(3)11-13-21(5)16(2)8-7-9-18(20)21/h8,15,17-18H,7,9-14H2,1-6H3/t15-,17+,18+,20-,21+/m1/s1 |
| Smiles | C[C@H]1CC[C@@]2([C@H]([C@]1(C)CC[C@@H](C)CC(=O)OC)CCC=C2C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alnus Japonica (Plant) Rel Props:Source_db:cmaup_ingredients