(4aR,5S,8aR)-1,1,4a-trimethyl-6-methylidene-5-(3-methylidenepent-4-enyl)-3,4,5,7,8,8a-hexahydronaphthalen-2-one
PubChem CID: 639683
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| Topological Polar Surface Area | 17.1 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 482.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (4aR,5S,8aR)-1,1,4a-trimethyl-6-methylidene-5-(3-methylidenepent-4-enyl)-3,4,5,7,8,8a-hexahydronaphthalen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 5.7 |
| Molecular Formula | C20H30O |
| Prediction Swissadme | 0.0 |
| Inchi Key | NKSHQAKXEWNSPC-ABSDTBQOSA-N |
| Fcsp3 | 0.65 |
| Logs | -4.654 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.256 |
| Compound Name | (4aR,5S,8aR)-1,1,4a-trimethyl-6-methylidene-5-(3-methylidenepent-4-enyl)-3,4,5,7,8,8a-hexahydronaphthalen-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 286.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 286.23 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 286.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.917845799999999 |
| Inchi | InChI=1S/C20H30O/c1-7-14(2)8-10-16-15(3)9-11-17-19(4,5)18(21)12-13-20(16,17)6/h7,16-17H,1-3,8-13H2,4-6H3/t16-,17-,20+/m0/s1 |
| Smiles | C[C@]12CCC(=O)C([C@@H]1CCC(=C)[C@@H]2CCC(=C)C=C)(C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Jamesoniella Colorata (Plant) Rel Props:Source_db:cmaup_ingredients