(4S)-6-hydroxy-4,8,12-trimethyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13)-tetraene-10,11-dione
PubChem CID: 73353443
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| Compound Synonyms | CHEMBL2386326 |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 479.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (4S)-6-hydroxy-4,8,12-trimethyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13)-tetraene-10,11-dione |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C15H14O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VMUMUNGCHYCMDR-SSDOTTSWSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -3.146 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.9 |
| Compound Name | (4S)-6-hydroxy-4,8,12-trimethyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13)-tetraene-10,11-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 258.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 258.089 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 258.269 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8845768105263154 |
| Inchi | InChI=1S/C15H14O4/c1-6-4-9(16)10-7(2)5-19-15-8(3)13(17)14(18)11(6)12(10)15/h4,7,16H,5H2,1-3H3/t7-/m1/s1 |
| Smiles | C[C@@H]1COC2=C(C(=O)C(=O)C3=C2C1=C(C=C3C)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alangium Chinense (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Phlomis Aurea (Plant) Rel Props:Source_db:cmaup_ingredients