(1S,2R,9S,10R,12S)-5,9-dimethyl-13-methylidene-3-oxatetracyclo[7.4.0.02,6.010,12]tridec-5-ene-4,7-dione
PubChem CID: 122182496
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| Compound Synonyms | CHEMBL3594185 |
|---|---|
| Topological Polar Surface Area | 43.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 556.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,2R,9S,10R,12S)-5,9-dimethyl-13-methylidene-3-oxatetracyclo[7.4.0.02,6.010,12]tridec-5-ene-4,7-dione |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Molecular Formula | C15H16O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WQYDDKKOUFICFB-UVBAXCRRSA-N |
| Fcsp3 | 0.6 |
| Logs | -4.778 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.914 |
| Compound Name | (1S,2R,9S,10R,12S)-5,9-dimethyl-13-methylidene-3-oxatetracyclo[7.4.0.02,6.010,12]tridec-5-ene-4,7-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 244.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 244.11 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 244.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.2365979999999994 |
| Inchi | InChI=1S/C15H16O3/c1-6-8-4-9(8)15(3)5-10(16)11-7(2)14(17)18-13(11)12(6)15/h8-9,12-13H,1,4-5H2,2-3H3/t8-,9-,12-,13+,15+/m1/s1 |
| Smiles | CC1=C2[C@@H]([C@H]3C(=C)[C@H]4C[C@H]4[C@@]3(CC2=O)C)OC1=O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Xanthium Sibiricum (Plant) Rel Props:Source_db:cmaup_ingredients