(2R,4S,9S)-2,6,6,9-tetramethyl-10-oxatricyclo[6.3.0.02,4]undec-1(8)-en-11-one
PubChem CID: 11310570
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| Compound Synonyms | CHEMBL479722 |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 405.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2R,4S,9S)-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 | 3.1 |
| Is Pains | False |
| Molecular Formula | C14H20O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JYVVXGYNFYHSER-UINNMSKDSA-N |
| Fcsp3 | 0.7857142857142857 |
| Rotatable Bond Count | 0.0 |
| Compound Name | (2R,4S,9S)-2,6,6,9-tetramethyl-10-oxatricyclo[6.3.0.02,4]undec-1(8)-en-11-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 220.146 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 220.146 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 220.31 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1715343999999996 |
| Inchi | InChI=1S/C14H20O2/c1-8-10-7-13(2,3)5-9-6-14(9,4)11(10)12(15)16-8/h8-9H,5-7H2,1-4H3/t8-,9-,14+/m0/s1 |
| Smiles | C[C@H]1C2=C(C(=O)O1)[C@@]3(C[C@@H]3CC(C2)(C)C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Porella Swartziana (Plant) Rel Props:Source_db:cmaup_ingredients