(3S,3aR)-3-(furan-3-yl)-3a,7-dimethyl-3,4,5,6-tetrahydro-2-benzofuran-1-one
PubChem CID: 776141
Connections displayed (default: 10).
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| Topological Polar Surface Area | 39.4 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 385.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3S,3aR)-3-(furan-3-yl)-3a,7-dimethyl-3,4,5,6-tetrahydro-2-benzofuran-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C14H16O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XYYAFLHHHZVPRN-TZMCWYRMSA-N |
| Fcsp3 | 0.5 |
| Logs | -2.202 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.455 |
| Compound Name | (3S,3aR)-3-(furan-3-yl)-3a,7-dimethyl-3,4,5,6-tetrahydro-2-benzofuran-1-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 232.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 232.11 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 232.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9878768588235296 |
| Inchi | InChI=1S/C14H16O3/c1-9-4-3-6-14(2)11(9)13(15)17-12(14)10-5-7-16-8-10/h5,7-8,12H,3-4,6H2,1-2H3/t12-,14-/m1/s1 |
| Smiles | CC1=C2C(=O)O[C@@H]([C@@]2(CCC1)C)C3=COC=C3 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aesculus Hippocastanum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Chimonanthus Fragrans (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Dictamnus Dasycarpus (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Fraxinus Bungeana (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Fraxinus Ornus (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Fraxinus Stylosa (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Fraxinus Szaboana (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Melia Azedarach (Plant) Rel Props:Source_db:cmaup_ingredients