[(1R,2E)-3,7-dimethyl-1-[(3S)-4-methylidene-5-oxooxolan-3-yl]-5-oxoocta-2,6-dienyl] acetate
PubChem CID: 49799790
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| Compound Synonyms | CHEMBL1173016, BDBM50482368 |
|---|---|
| Topological Polar Surface Area | 69.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 549.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(1R,2E)-3,7-dimethyl-1-[(3S)-4-methylidene-5-oxooxolan-3-yl]-5-oxoocta-2,6-dienyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C17H22O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PESOQZBIMLBDHX-ZVYLKZBJSA-N |
| Fcsp3 | 0.4705882352941176 |
| Logs | -3.33 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.472 |
| Compound Name | [(1R,2E)-3,7-dimethyl-1-[(3S)-4-methylidene-5-oxooxolan-3-yl]-5-oxoocta-2,6-dienyl] 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 | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.9595195999999997 |
| Inchi | InChI=1S/C17H22O5/c1-10(2)6-14(19)7-11(3)8-16(22-13(5)18)15-9-21-17(20)12(15)4/h6,8,15-16H,4,7,9H2,1-3,5H3/b11-8+/t15-,16-/m1/s1 |
| Smiles | CC(=CC(=O)C/C(=C/[C@H]([C@@H]1COC(=O)C1=C)OC(=O)C)/C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Anthemis Auriculata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all