[(E)-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpent-2-enyl] acetate
PubChem CID: 14262934
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| Topological Polar Surface Area | 43.4 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 600.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(E)-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpent-2-enyl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 5.2 |
| Molecular Formula | C22H34O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GXAMUDWEJKGIMM-VCWLMYAYSA-N |
| Fcsp3 | 0.7272727272727273 |
| Logs | -4.719 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.663 |
| Compound Name | [(E)-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpent-2-enyl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 346.251 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 346.251 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 346.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.855768200000001 |
| Inchi | InChI=1S/C22H34O3/c1-15(9-12-25-18(4)23)7-10-21(5)16(2)8-11-22(6)17(3)13-19(24)14-20(21)22/h9,13,16,20H,7-8,10-12,14H2,1-6H3/b15-9+/t16-,20-,21+,22+/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CC/C(=C/COC(=O)C)/C)CC(=O)C=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