Norsecoswartzianin
PubChem CID: 44575604
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| Compound Synonyms | Norsecoswartzianin, CHEMBL516756 |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 448.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2R,4S,9S)-9-hydroxy-2,6,6,9-tetramethyl-10-oxatricyclo[6.3.0.02,4]undec-1(8)-en-11-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Is Pains | False |
| Molecular Formula | C14H20O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BCLYZTYBUNEZFV-PCTYZZJISA-N |
| Fcsp3 | 0.7857142857142857 |
| Rotatable Bond Count | 0.0 |
| Compound Name | Norsecoswartzianin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 236.141 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 236.141 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 236.31 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7856281999999997 |
| Inchi | InChI=1S/C14H20O3/c1-12(2)5-8-6-13(8,3)10-9(7-12)14(4,16)17-11(10)15/h8,16H,5-7H2,1-4H3/t8-,13+,14-/m0/s1 |
| Smiles | C[C@@]12C[C@@H]1CC(CC3=C2C(=O)O[C@]3(C)O)(C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Porella Swartziana (Plant) Rel Props:Source_db:cmaup_ingredients