(8aR,9aS)-9a-ethoxy-3,4a,8a-trimethyl-5-methylidene-6,7,8,9-tetrahydro-4H-benzo[f][1]benzofuran-2-one
PubChem CID: 5317226
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| Prediction Swissadme | 1.0 |
|---|---|
| Topological Polar Surface Area | 35.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Inchi Key | IKNWKYVCOWHPTC-BLAYRMRBSA-N |
| Fcsp3 | 0.7222222222222222 |
| Rotatable Bond Count | 2.0 |
| Heavy Atom Count | 21.0 |
| Compound Name | (8aR,9aS)-9a-ethoxy-3,4a,8a-trimethyl-5-methylidene-6,7,8,9-tetrahydro-4H-benzo[f][1]benzofuran-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 290.188 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 290.188 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 547.0 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 290.4 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (8aR,9aS)-9a-ethoxy-3,4a,8a-trimethyl-5-methylidene-6,7,8,9-tetrahydro-4H-benzo[f][1]benzofuran-2-one |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -3.7449985999999997 |
| Inchi | InChI=1S/C18H26O3/c1-6-20-18-11-16(4)9-7-8-12(2)17(16,5)10-14(18)13(3)15(19)21-18/h2,6-11H2,1,3-5H3/t16-,17?,18+/m1/s1 |
| Smiles | CCO[C@]12C[C@]3(CCCC(=C)C3(CC1=C(C(=O)O2)C)C)C |
| Xlogp | 3.5 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C18H26O3 |
- 1. Outgoing r'ship
FOUND_INto/from Atractylodes Macrocephala (Plant) Rel Props:Source_db:cmaup_ingredients