(3R,4aR,5S,8aR)-5-methoxy-5,8a-dimethyl-3-prop-1-en-2-yl-1,2,3,4,4a,6,7,8-octahydronaphthalene
PubChem CID: 91226098
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| Topological Polar Surface Area | 9.2 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 309.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (3R,4aR,5S,8aR)-5-methoxy-5,8a-dimethyl-3-prop-1-en-2-yl-1,2,3,4,4a,6,7,8-octahydronaphthalene |
| Prediction Hob | 0.0 |
| Xlogp | 5.0 |
| Molecular Formula | C16H28O |
| Prediction Swissadme | 0.0 |
| Inchi Key | SGRUNWZTMUZTDU-FPCVCCKLSA-N |
| Fcsp3 | 0.875 |
| Logs | -4.632 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.153 |
| Compound Name | (3R,4aR,5S,8aR)-5-methoxy-5,8a-dimethyl-3-prop-1-en-2-yl-1,2,3,4,4a,6,7,8-octahydronaphthalene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 236.214 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 236.214 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 236.39 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.3236738 |
| Inchi | InChI=1S/C16H28O/c1-12(2)13-7-10-15(3)8-6-9-16(4,17-5)14(15)11-13/h13-14H,1,6-11H2,2-5H3/t13-,14-,15-,16+/m1/s1 |
| Smiles | CC(=C)[C@@H]1CC[C@]2(CCC[C@]([C@@H]2C1)(C)OC)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Illicium Verum (Plant) Rel Props:Source_db:cmaup_ingredients