5-hydroxy-6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
PubChem CID: 5316143
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| Prediction Swissadme | 0.0 |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Inchi Key | CZEPBGSMIRTHKN-UHFFFAOYSA-N |
| Fcsp3 | 0.6666666666666666 |
| Rotatable Bond Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Compound Name | 5-hydroxy-6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 330.219 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 330.219 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 497.0 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 330.5 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-hydroxy-6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -5.4636016 |
| Inchi | InChI=1S/C21H30O3/c1-12(2)13-10-14-15(22)11-16-20(3,4)8-7-9-21(16,5)17(14)18(23)19(13)24-6/h10,12,16,23H,7-9,11H2,1-6H3 |
| Smiles | CC(C)C1=C(C(=C2C(=C1)C(=O)CC3C2(CCCC3(C)C)C)O)OC |
| Xlogp | 5.6 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C21H30O3 |
- 1. Outgoing r'ship
FOUND_INto/from Juniperus Rigida (Plant) Rel Props:Source_db:cmaup_ingredients