(3R)-3,5,9-trimethyl-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),4,8,10-tetraene-6,7-dione
PubChem CID: 163024764
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 43.4 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 435.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3R)-3,5,9-trimethyl-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),4,8,10-tetraene-6,7-dione |
| Prediction Hob | 1.0 |
| Xlogp | 1.7 |
| Molecular Formula | C14H12O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NVOPBYDWYYHKEI-MRVPVSSYSA-N |
| Fcsp3 | 0.2857142857142857 |
| Logs | -3.536 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.971 |
| Compound Name | (3R)-3,5,9-trimethyl-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),4,8,10-tetraene-6,7-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 228.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 228.079 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 228.24 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5999078705882352 |
| Inchi | InChI=1S/C14H12O3/c1-6-4-5-9-12-10(6)14(16)13(15)7(2)11(12)8(3)17-9/h4-5,8H,1-3H3/t8-/m1/s1 |
| Smiles | C[C@@H]1C2=C(C(=O)C(=O)C3=C(C=CC(=C23)O1)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Phlomis Aurea (Plant) Rel Props:Source_db:cmaup_ingredients