(4aR,10aS)-6-methoxy-1,1,4a,7-tetramethyl-4,10a-dihydro-3H-phenanthren-2-one
PubChem CID: 76310093
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL3103103, (4aR,10aS)-6-methoxy-1,1,4a,7-tetramethyl-4,10a-dihydro-3H-phenanthren-2-one |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 464.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (4aR,10aS)-6-methoxy-1,1,4a,7-tetramethyl-4,10a-dihydro-3H-phenanthren-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.2 |
| Molecular Formula | C19H24O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | USPLRJUDIZISBN-APWZRJJASA-N |
| Fcsp3 | 0.5263157894736842 |
| Logs | -5.158 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.422 |
| Compound Name | (4aR,10aS)-6-methoxy-1,1,4a,7-tetramethyl-4,10a-dihydro-3H-phenanthren-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 284.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 284.178 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 284.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.4010023714285715 |
| Inchi | InChI=1S/C19H24O2/c1-12-10-13-6-7-16-18(2,3)17(20)8-9-19(16,4)14(13)11-15(12)21-5/h6-7,10-11,16H,8-9H2,1-5H3/t16-,19+/m1/s1 |
| Smiles | CC1=CC2=C(C=C1OC)[C@@]3(CCC(=O)C([C@H]3C=C2)(C)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Flueggea Virosa (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Nasturtium Officinale (Plant) Rel Props:Source_db:cmaup_ingredients