[(1R,2S,4aR,5R,8aS)-5-hydroxy-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl] (E)-3-phenylprop-2-enoate
PubChem CID: 14164921
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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 | 572.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(1R,2S,4aR,5R,8aS)-5-hydroxy-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl] (E)-3-phenylprop-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 5.3 |
| Molecular Formula | C24H32O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VWKORDLHIGIYBW-SDIJUFKJSA-N |
| Fcsp3 | 0.5416666666666666 |
| Logs | -5.396 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.536 |
| Compound Name | [(1R,2S,4aR,5R,8aS)-5-hydroxy-4a-methyl-8-methylidene-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 | 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 | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.291949844444444 |
| Inchi | InChI=1S/C24H32O3/c1-16(2)19-14-15-24(4)20(25)12-10-17(3)22(24)23(19)27-21(26)13-11-18-8-6-5-7-9-18/h5-9,11,13,16,19-20,22-23,25H,3,10,12,14-15H2,1-2,4H3/b13-11+/t19-,20+,22+,23+,24-/m0/s1 |
| Smiles | CC(C)[C@@H]1CC[C@]2([C@@H](CCC(=C)[C@@H]2[C@@H]1OC(=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