[(1S,4R,4aR,8aR)-4-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,8a-hexahydronaphthalen-1-yl] (E)-3-phenylprop-2-enoate
PubChem CID: 163185479
Connections displayed (default: 10).
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| Topological Polar Surface Area | 46.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 599.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(1S,4R,4aR,8aR)-4-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,8a-hexahydronaphthalen-1-yl] (E)-3-phenylprop-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 5.0 |
| Molecular Formula | C24H32O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IHVHEWJJIVUKSI-OUGOUTLESA-N |
| Fcsp3 | 0.5416666666666666 |
| Logs | -3.172 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.783 |
| Compound Name | [(1S,4R,4aR,8aR)-4-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,8a-hexahydronaphthalen-1-yl] (E)-3-phenylprop-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 368.235 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 368.235 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 368.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.077749844444444 |
| Inchi | InChI=1S/C24H32O3/c1-17(2)19-12-14-23(3)20(16-19)24(4,15-13-21(23)25)27-22(26)11-10-18-8-6-5-7-9-18/h5-11,16-17,20-21,25H,12-15H2,1-4H3/b11-10+/t20-,21-,23-,24+/m1/s1 |
| Smiles | CC(C)C1=C[C@@H]2[C@@](CC1)([C@@H](CC[C@]2(C)OC(=O)/C=C/C3=CC=CC=C3)O)C |
| 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