[(E)-5-[(1S,2R,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl] acetate
PubChem CID: 162973916
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| Topological Polar Surface Area | 26.3 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 530.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(E)-5-[(1S,2R,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 6.6 |
| Molecular Formula | C22H36O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XAYGDGVRGSNBDV-SKFCTJCTSA-N |
| Fcsp3 | 0.7727272727272727 |
| Logs | -5.608 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.552 |
| Compound Name | [(E)-5-[(1S,2R,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 332.272 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 332.272 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 332.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.6384736 |
| Inchi | InChI=1S/C22H36O2/c1-16(12-15-24-19(4)23)10-13-21(5)18(3)11-14-22(6)17(2)8-7-9-20(21)22/h8,12,18,20H,7,9-11,13-15H2,1-6H3/b16-12+/t18-,20+,21+,22+/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2([C@H]([C@@]1(C)CC/C(=C/COC(=O)C)/C)CCC=C2C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Garcinia Kola (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Rhododendron Anthopogonoides (Plant) Rel Props:Source_db:cmaup_ingredients