[(1S,4R,4aR,7S,8aR)-7-hydroperoxy-4-hydroxy-1,4a-dimethyl-7-propan-2-yl-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl] (E)-3-phenylprop-2-enoate
PubChem CID: 163186695
Connections displayed (default: 10).
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| Topological Polar Surface Area | 76.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 650.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(1S,4R,4aR,7S,8aR)-7-hydroperoxy-4-hydroxy-1,4a-dimethyl-7-propan-2-yl-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl] (E)-3-phenylprop-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 4.5 |
| Molecular Formula | C24H32O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KOEMDAUUEQWERD-HZOBXIKJSA-N |
| Fcsp3 | 0.5416666666666666 |
| Logs | -4.431 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.929 |
| Compound Name | [(1S,4R,4aR,7S,8aR)-7-hydroperoxy-4-hydroxy-1,4a-dimethyl-7-propan-2-yl-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl] (E)-3-phenylprop-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 400.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 400.225 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 400.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.927896448275862 |
| Inchi | InChI=1S/C24H32O5/c1-17(2)24(29-27)15-14-22(3)19(16-24)23(4,13-12-20(22)25)28-21(26)11-10-18-8-6-5-7-9-18/h5-11,14-15,17,19-20,25,27H,12-13,16H2,1-4H3/b11-10+/t19-,20-,22-,23+,24+/m1/s1 |
| Smiles | CC(C)[C@]1(C[C@H]2[C@@](CC[C@H]([C@@]2(C=C1)C)O)(C)OC(=O)/C=C/C3=CC=CC=C3)OO |
| 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