(4aR,9aR)-4,4,6,9a-tetramethyl-1,2,3,4a,7,8-hexahydrobenzo[7]annulen-9-one
PubChem CID: 10536930
Connections displayed (default: 10).
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| Topological Polar Surface Area | 17.1 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 337.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (4aR,9aR)-4,4,6,9a-tetramethyl-1,2,3,4a,7,8-hexahydrobenzo[7]annulen-9-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.6 |
| Molecular Formula | C15H24O |
| Prediction Swissadme | 0.0 |
| Inchi Key | XZULADJUPYURTL-IUODEOHRSA-N |
| Fcsp3 | 0.8 |
| Logs | -4.68 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.88 |
| Compound Name | (4aR,9aR)-4,4,6,9a-tetramethyl-1,2,3,4a,7,8-hexahydrobenzo[7]annulen-9-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 220.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 220.183 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 220.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4490071999999996 |
| Inchi | InChI=1S/C15H24O/c1-11-6-7-13(16)15(4)9-5-8-14(2,3)12(15)10-11/h10,12H,5-9H2,1-4H3/t12-,15-/m1/s1 |
| Smiles | CC1=C[C@H]2[C@@](CCCC2(C)C)(C(=O)CC1)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Likiangense (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ficus Mucuso (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Heracleum Maximum (Plant) Rel Props:Source_db:cmaup_ingredients