4-[2-[(1R,4R,4aR,8aS)-4-hydroxy-8a-methyl-2,5-dimethylidene-3,4,4a,8-tetrahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one
PubChem CID: 162823527
Connections displayed (default: 10).
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| Topological Polar Surface Area | 46.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 583.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 4-[2-[(1R,4R,4aR,8aS)-4-hydroxy-8a-methyl-2,5-dimethylidene-3,4,4a,8-tetrahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C19H24O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FYKPJEAJLMQUNZ-VXNCWWDNSA-N |
| Fcsp3 | 0.5263157894736842 |
| Logs | -1.024 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.062 |
| Compound Name | 4-[2-[(1R,4R,4aR,8aS)-4-hydroxy-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 | 300.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 300.173 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 300.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3755676 |
| Inchi | InChI=1S/C19H24O3/c1-12-5-4-9-19(3)15(13(2)11-16(20)17(12)19)7-6-14-8-10-22-18(14)21/h4-5,8,15-17,20H,1-2,6-7,9-11H2,3H3/t15-,16-,17+,19+/m1/s1 |
| Smiles | C[C@@]12CC=CC(=C)[C@H]1[C@@H](CC(=C)[C@H]2CCC3=CCOC3=O)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