2H-Indeno[1,2-b]furan-2-one, 3,3a,4,5,6,7,8,8b-octahydro-8,8-dimethyl
PubChem CID: 605626
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| Compound Synonyms | SCHEMBL13498543, AFUVERHXBGWDBX-UHFFFAOYSA-N, 2H-Indeno[1,2-b]furan-2-one, 3,3a,4,5,6,7,8,8b-octahydro-8,8-dimethyl, 8,8-Dimethyl-3,3a,4,5,6,7,8,8b-octahydro-2H-indeno[1,2-b]furan-2-one # |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 352.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 8,8-dimethyl-3a,4,5,6,7,8b-hexahydro-3H-indeno[1,2-b]furan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C13H18O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AFUVERHXBGWDBX-UHFFFAOYSA-N |
| Fcsp3 | 0.7692307692307693 |
| Logs | -4.176 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.025 |
| Compound Name | 2H-Indeno[1,2-b]furan-2-one, 3,3a,4,5,6,7,8,8b-octahydro-8,8-dimethyl |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 206.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 206.131 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 206.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.479767 |
| Inchi | InChI=1S/C13H18O2/c1-13(2)5-3-4-8-6-9-7-10(14)15-12(9)11(8)13/h9,12H,3-7H2,1-2H3 |
| Smiles | CC1(CCCC2=C1C3C(C2)CC(=O)O3)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Reticulata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Citrus Unshiu (Plant) Rel Props:Source_db:cmaup_ingredients