1,10-seco-Aromadendran-1,10-dione
PubChem CID: 91747363
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| Compound Synonyms | ZIRTVHDRHVNBGO-QIRAZROLSA-N, 1,10-seco-Aromadendran-1,10-dione |
|---|---|
| Topological Polar Surface Area | 34.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 343.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2R,3R)-2-[(1R,3R)-2,2-dimethyl-3-(3-oxobutyl)cyclopropyl]-3-methylcyclopentan-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C15H24O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZIRTVHDRHVNBGO-QIRAZROLSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -2.969 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.887 |
| Compound Name | 1,10-seco-Aromadendran-1,10-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 236.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 236.178 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 236.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5282009999999993 |
| Inchi | InChI=1S/C15H24O2/c1-9-5-8-12(17)13(9)14-11(15(14,3)4)7-6-10(2)16/h9,11,13-14H,5-8H2,1-4H3/t9-,11-,13+,14-/m1/s1 |
| Smiles | C[C@@H]1CCC(=O)[C@H]1[C@H]2[C@H](C2(C)C)CCC(=O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Elsholtzia Ciliata (Plant) Rel Props:Source_db:cmaup_ingredients