2-[(6R,9S,9aR)-9-methyl-3-oxo-1,2,5,6,7,8,9,9a-octahydrobenzo[7]annulen-6-yl]prop-2-enoic acid
PubChem CID: 5318657
Connections displayed (default: 10).
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| Topological Polar Surface Area | 54.4 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 419.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 2-[(6R,9S,9aR)-9-methyl-3-oxo-1,2,5,6,7,8,9,9a-octahydrobenzo[7]annulen-6-yl]prop-2-enoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C15H20O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BRMFFEZRHCLFKV-DRCTWCGVSA-N |
| Fcsp3 | 0.6 |
| Logs | -2.125 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.028 |
| Compound Name | 2-[(6R,9S,9aR)-9-methyl-3-oxo-1,2,5,6,7,8,9,9a-octahydrobenzo[7]annulen-6-yl]prop-2-enoic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 248.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 248.141 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 248.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.710946799999999 |
| Inchi | InChI=1S/C15H20O3/c1-9-3-4-11(10(2)15(17)18)7-12-8-13(16)5-6-14(9)12/h8-9,11,14H,2-7H2,1H3,(H,17,18)/t9-,11+,14+/m0/s1 |
| Smiles | C[C@H]1CC[C@H](CC2=CC(=O)CC[C@H]12)C(=C)C(=O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Rupestris (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Mallotus Philippensis (Plant) Rel Props:Source_db:cmaup_ingredients