[(1R,2S,4S,4aS,8S,8aS)-4,8-dihydroxy-4a,8-dimethyl-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl] (E)-3-phenylprop-2-enoate
PubChem CID: 163193881
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| Topological Polar Surface Area | 66.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 579.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1R,2S,4S,4aS,8S,8aS)-4,8-dihydroxy-4a,8-dimethyl-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl] (E)-3-phenylprop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.7 |
| Molecular Formula | C24H34O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WIIMMGRJVZSVRB-BHSICBGVSA-N |
| Fcsp3 | 0.625 |
| Logs | -4.407 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.075 |
| Compound Name | [(1R,2S,4S,4aS,8S,8aS)-4,8-dihydroxy-4a,8-dimethyl-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl] (E)-3-phenylprop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 386.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 386.246 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 386.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.0197698285714285 |
| Inchi | InChI=1S/C24H34O4/c1-16(2)18-15-19(25)23(3)13-8-14-24(4,27)22(23)21(18)28-20(26)12-11-17-9-6-5-7-10-17/h5-7,9-12,16,18-19,21-22,25,27H,8,13-15H2,1-4H3/b12-11+/t18-,19-,21+,22+,23+,24-/m0/s1 |
| Smiles | CC(C)[C@@H]1C[C@@H]([C@]2(CCC[C@]([C@@H]2[C@@H]1OC(=O)/C=C/C3=CC=CC=C3)(C)O)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Uncaria Homomalla (Plant) Rel Props:Source_db:cmaup_ingredients