(1aS,4R,4aS,8aS)-4-(furan-2-yl)-4a,8-dimethyl-1a,4,5,6-tetrahydrooxireno[2,3-d]isochromen-2-one
PubChem CID: 162931400
Connections displayed (default: 10).
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| Topological Polar Surface Area | 52.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 471.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1aS,4R,4aS,8aS)-4-(furan-2-yl)-4a,8-dimethyl-1a,4,5,6-tetrahydrooxireno[2,3-d]isochromen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.7 |
| Molecular Formula | C15H16O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DJLHZMCSQANWQQ-MYZSUADSSA-N |
| Fcsp3 | 0.5333333333333333 |
| Logs | -4.335 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.616 |
| Compound Name | (1aS,4R,4aS,8aS)-4-(furan-2-yl)-4a,8-dimethyl-1a,4,5,6-tetrahydrooxireno[2,3-d]isochromen-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 260.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 260.105 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 260.279 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.640928642105263 |
| Inchi | InChI=1S/C15H16O4/c1-9-5-3-7-14(2)11(10-6-4-8-17-10)18-13(16)12-15(9,14)19-12/h4-6,8,11-12H,3,7H2,1-2H3/t11-,12+,14-,15+/m0/s1 |
| Smiles | CC1=CCC[C@@]2([C@]13[C@H](O3)C(=O)O[C@H]2C4=CC=CO4)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ageratina Saltillensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dictamnus Dasycarpus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Esenbeckia Hartmanii (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Grewia Villosa (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Salta Triflora (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Salvia Polystachya (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Trifolium Montanum (Plant) Rel Props:Source_db:cmaup_ingredients