4-[2-[(1R,4aR,8aS)-8a-methyl-2,5-dimethylidene-3,4,4a,8-tetrahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one
PubChem CID: 163099717
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| Topological Polar Surface Area | 26.3 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 552.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 4-[2-[(1R,4aR,8aS)-8a-methyl-2,5-dimethylidene-3,4,4a,8-tetrahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.1 |
| Molecular Formula | C19H24O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RJSYFGBLQXZPPE-ZHALLVOQSA-N |
| Fcsp3 | 0.5263157894736842 |
| Logs | -4.271 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.001 |
| Compound Name | 4-[2-[(1R,4aR,8aS)-8a-methyl-2,5-dimethylidene-3,4,4a,8-tetrahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-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 | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.0071737999999995 |
| Inchi | InChI=1S/C19H24O2/c1-13-5-4-11-19(3)16(13)8-6-14(2)17(19)9-7-15-10-12-21-18(15)20/h4-5,10,16-17H,1-2,6-9,11-12H2,3H3/t16-,17-,19-/m1/s1 |
| Smiles | C[C@@]12CC=CC(=C)[C@H]1CCC(=C)[C@H]2CCC3=CCOC3=O |
| 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