(1R,8R,12S,15S)-3,15-dimethyl-5,14-dioxatetracyclo[6.6.1.02,6.012,15]pentadeca-2(6),3-dien-13-one
PubChem CID: 14307934
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| Compound Synonyms | CHEMBL2252623 |
|---|---|
| Topological Polar Surface Area | 39.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 393.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,8R,12S,15S)-3,15-dimethyl-5,14-dioxatetracyclo[6.6.1.02,6.012,15]pentadeca-2(6),3-dien-13-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C15H18O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KTALFCIOJDCGJF-NRWDQBFYSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -4.222 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.253 |
| Compound Name | (1R,8R,12S,15S)-3,15-dimethyl-5,14-dioxatetracyclo[6.6.1.02,6.012,15]pentadeca-2(6),3-dien-13-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 246.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 246.126 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 246.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4689527555555557 |
| Inchi | InChI=1S/C15H18O3/c1-8-7-17-11-6-9-4-3-5-10-14(16)18-13(12(8)11)15(9,10)2/h7,9-10,13H,3-6H2,1-2H3/t9-,10-,13+,15+/m1/s1 |
| Smiles | CC1=COC2=C1[C@H]3[C@]4([C@@H](C2)CCC[C@@H]4C(=O)O3)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ligularia Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients