(1aR,3aR,7R,7aR,7bS)-1,1,7,7a-tetramethyl-3,3a,5,6,7,7b-hexahydro-1aH-cyclopropa[a]naphthalene-2,4-dione
PubChem CID: 102496247
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 34.1 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 409.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1aR,3aR,7R,7aR,7bS)-1,1,7,7a-tetramethyl-3,3a,5,6,7,7b-hexahydro-1aH-cyclopropa[a]naphthalene-2,4-dione |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C15H22O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OAZXHCVVSKAMMX-UODPKLMKSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -3.559 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.573 |
| Compound Name | (1aR,3aR,7R,7aR,7bS)-1,1,7,7a-tetramethyl-3,3a,5,6,7,7b-hexahydro-1aH-cyclopropa[a]naphthalene-2,4-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 234.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 234.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 234.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6978017999999997 |
| Inchi | InChI=1S/C15H22O2/c1-8-5-6-10(16)9-7-11(17)12-13(14(12,2)3)15(8,9)4/h8-9,12-13H,5-7H2,1-4H3/t8-,9+,12-,13+,15+/m1/s1 |
| Smiles | C[C@@H]1CCC(=O)[C@H]2[C@]1([C@H]3[C@H](C3(C)C)C(=O)C2)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Humulus Scandens (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Kopsia Albiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Ribes Sanguineum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Stachys Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients