7,7a-Dimethyl-3a,4,5,7a-tetrahydro-3H-benzofuran-2-one
PubChem CID: 539813
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| Compound Synonyms | 7,7a-Dimethyl-3a,4,5,7a-tetrahydro-3H-benzofuran-2-one, HTKSQDWLTRSSFI-UHFFFAOYSA-N, 7,7a-Dimethyl-3a,4,5,7a-tetrahydro-1-benzofuran-2(3H)-one # |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 12.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 255.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7,7a-dimethyl-3,3a,4,5-tetrahydro-1-benzofuran-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.3 |
| Molecular Formula | C10H14O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HTKSQDWLTRSSFI-UHFFFAOYSA-N |
| Fcsp3 | 0.7 |
| Logs | -3.097 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.404 |
| Compound Name | 7,7a-Dimethyl-3a,4,5,7a-tetrahydro-3H-benzofuran-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 166.099 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 166.099 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 166.22 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.670664 |
| Inchi | InChI=1S/C10H14O2/c1-7-4-3-5-8-6-9(11)12-10(7,8)2/h4,8H,3,5-6H2,1-2H3 |
| Smiles | CC1=CCCC2C1(OC(=O)C2)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Crocus Sativus (Plant) Rel Props:Source_db:cmaup_ingredients