2-[(2R,4aR,8aS)-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]cycloprop-2-en-1-one
PubChem CID: 163188479
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 17.1 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 390.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 2-[(2R,4aR,8aS)-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]cycloprop-2-en-1-one |
| Prediction Hob | 0.0 |
| Xlogp | 3.8 |
| Molecular Formula | C15H20O |
| Prediction Swissadme | 0.0 |
| Inchi Key | SIQVVJZAJWQLNM-OSAQELSMSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -4.102 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.119 |
| Compound Name | 2-[(2R,4aR,8aS)-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]cycloprop-2-en-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 216.151 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 216.151 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 216.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6290588 |
| Inchi | InChI=1S/C15H20O/c1-10-4-3-6-15(2)7-5-11(8-13(10)15)12-9-14(12)16/h9,11,13H,1,3-8H2,2H3/t11-,13+,15-/m1/s1 |
| Smiles | C[C@]12CCCC(=C)[C@@H]1C[C@@H](CC2)C3=CC3=O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Guatteria Dumetorum (Plant) Rel Props:Source_db:cmaup_ingredients