[(1R,2S,4aR,5R,7R)-7-hydroperoxy-5-hydroxy-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalen-1-yl] (E)-3-phenylprop-2-enoate
PubChem CID: 163195519
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 | 646.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(1R,2S,4aR,5R,7R)-7-hydroperoxy-5-hydroxy-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalen-1-yl] (E)-3-phenylprop-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Molecular Formula | C24H32O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RCNVBRCNVUOFOJ-WPXXHNCHSA-N |
| Fcsp3 | 0.5416666666666666 |
| Logs | -4.648 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.013 |
| Compound Name | [(1R,2S,4aR,5R,7R)-7-hydroperoxy-5-hydroxy-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,7-hexahydro-1H-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 | -4.4364964482758635 |
| Inchi | InChI=1S/C24H32O5/c1-15(2)18-12-13-24(4)20(25)14-19(29-27)16(3)22(24)23(18)28-21(26)11-10-17-8-6-5-7-9-17/h5-11,15,18-20,23,25,27H,12-14H2,1-4H3/b11-10+/t18-,19+,20+,23+,24-/m0/s1 |
| Smiles | CC1=C2[C@@H]([C@@H](CC[C@]2([C@@H](C[C@H]1OO)O)C)C(C)C)OC(=O)/C=C/C3=CC=CC=C3 |
| 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