[(1R,3S,5R,7R,8E,11S)-5,9-dimethyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradec-8-en-7-yl] acetate
PubChem CID: 162657353
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| Compound Synonyms | CHEMBL4758178 |
|---|---|
| Topological Polar Surface Area | 65.099 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 563.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(1R,3S,5R,7R,8E,11S)-5,9-dimethyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradec-8-en-7-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Molecular Formula | C17H22O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RZTZAGJRQSMWBC-YIYHLEPUSA-N |
| Fcsp3 | 0.6470588235294118 |
| Logs | -3.322 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.66 |
| Compound Name | [(1R,3S,5R,7R,8E,11S)-5,9-dimethyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradec-8-en-7-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 306.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 306.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 306.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.7414196000000004 |
| Inchi | InChI=1S/C17H22O5/c1-9-5-12(20-11(3)18)8-17(4)15(22-17)7-13-10(2)16(19)21-14(13)6-9/h5,12-15H,2,6-8H2,1,3-4H3/b9-5+/t12-,13+,14-,15-,17+/m0/s1 |
| Smiles | C/C/1=C\[C@@H](C[C@@]2([C@@H](O2)C[C@H]3[C@H](C1)OC(=O)C3=C)C)OC(=O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Myriantha (Plant) Rel Props:Source_db:cmaup_ingredients