(3R,4aR,5S,8aS)-4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one
PubChem CID: 163065981
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| Topological Polar Surface Area | 17.1 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 317.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (3R,4aR,5S,8aS)-4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one |
| Prediction Hob | 0.0 |
| Xlogp | 4.4 |
| Molecular Formula | C15H24O |
| Prediction Swissadme | 0.0 |
| Inchi Key | MBCCYMFBPDSCIK-RMRHIDDWSA-N |
| Fcsp3 | 0.8 |
| Logs | -4.247 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.838 |
| Compound Name | (3R,4aR,5S,8aS)-4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 220.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 220.183 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 220.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9374072 |
| Inchi | InChI=1S/C15H24O/c1-10(2)12-8-14(16)13-7-5-6-11(3)15(13,4)9-12/h11-13H,1,5-9H2,2-4H3/t11-,12-,13+,15+/m0/s1 |
| Smiles | C[C@H]1CCC[C@H]2[C@@]1(C[C@H](CC2=O)C(=C)C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Fritillaria Verticillata (Plant) Rel Props:Source_db:cmaup_ingredients