4-[2-(1,3,6-trimethyl-8,9-dihydro-7H-benzo[7]annulen-2-yl)ethyl]-2H-furan-5-one
PubChem CID: 44206466
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| Topological Polar Surface Area | 26.3 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 488.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-[2-(1,3,6-trimethyl-8,9-dihydro-7H-benzo[7]annulen-2-yl)ethyl]-2H-furan-5-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.7 |
| Molecular Formula | C20H24O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AZVREFBOZWOSCN-UHFFFAOYSA-N |
| Fcsp3 | 0.45 |
| Logs | -5.068 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.03 |
| Compound Name | 4-[2-(1,3,6-trimethyl-8,9-dihydro-7H-benzo[7]annulen-2-yl)ethyl]-2H-furan-5-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 296.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 296.178 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 296.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.655160181818181 |
| Inchi | InChI=1S/C20H24O2/c1-13-5-4-6-19-15(3)18(14(2)12-17(19)11-13)8-7-16-9-10-22-20(16)21/h9,11-12H,4-8,10H2,1-3H3 |
| Smiles | CC1=CC2=C(CCC1)C(=C(C(=C2)C)CCC3=CCOC3=O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Andrographis Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients