(4aS,5R,8aS)-5-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,1,4a-trimethyl-6-methylidene-3,4,5,7,8,8a-hexahydronaphthalen-2-one
PubChem CID: 15227425
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| Topological Polar Surface Area | 37.3 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 486.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (4aS,5R,8aS)-5-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,1,4a-trimethyl-6-methylidene-3,4,5,7,8,8a-hexahydronaphthalen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.2 |
| Molecular Formula | C20H32O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VTXXXWGWPGFGDD-ZHMWQLHSSA-N |
| Fcsp3 | 0.75 |
| Logs | -3.913 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.56 |
| Compound Name | (4aS,5R,8aS)-5-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,1,4a-trimethyl-6-methylidene-3,4,5,7,8,8a-hexahydronaphthalen-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 304.24 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 304.24 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 304.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.1286388 |
| Inchi | InChI=1S/C20H32O2/c1-14(11-13-21)6-8-16-15(2)7-9-17-19(3,4)18(22)10-12-20(16,17)5/h11,16-17,21H,2,6-10,12-13H2,1,3-5H3/b14-11+/t16-,17-,20+/m1/s1 |
| Smiles | C/C(=C\CO)/CC[C@@H]1C(=C)CC[C@H]2[C@]1(CCC(=O)C2(C)C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Excoecaria Agallocha (Plant) Rel Props:Source_db:cmaup_ingredients