[(1S,3S,4S,4aR,8aR)-3,4-dihydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,8,8a-hexahydronaphthalen-1-yl] (E)-3-phenylprop-2-enoate
PubChem CID: 163188055
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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 | 631.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(1S,3S,4S,4aR,8aR)-3,4-dihydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,8,8a-hexahydronaphthalen-1-yl] (E)-3-phenylprop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.1 |
| Molecular Formula | C24H32O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GIVYBSDWYHUABS-UIMYRPBRSA-N |
| Fcsp3 | 0.5416666666666666 |
| Logs | -6.649 |
| Rotatable Bond Count | 5.0 |
| Logd | 7.133 |
| Compound Name | [(1S,3S,4S,4aR,8aR)-3,4-dihydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,8,8a-hexahydronaphthalen-1-yl] (E)-3-phenylprop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 384.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 384.23 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 384.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.629270628571429 |
| Inchi | InChI=1S/C24H32O4/c1-16(2)18-12-13-23(3)20(14-18)24(4,15-19(25)22(23)27)28-21(26)11-10-17-8-6-5-7-9-17/h5-12,16,19-20,22,25,27H,13-15H2,1-4H3/b11-10+/t19-,20+,22+,23+,24-/m0/s1 |
| Smiles | CC(C)C1=CC[C@@]2([C@@H](C1)[C@@](C[C@@H]([C@H]2O)O)(C)OC(=O)/C=C/C3=CC=CC=C3)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Uncaria Homomalla (Plant) Rel Props:Source_db:cmaup_ingredients