[(3aR,6R,8R,9E,11aS)-10-methyl-3-methylidene-2,5-dioxospiro[3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-6,2'-oxirane]-8-yl] acetate
PubChem CID: 162673566
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| Compound Synonyms | CHEMBL4794725 |
|---|---|
| Topological Polar Surface Area | 82.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 619.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(3aR,6R,8R,9E,11aS)-10-methyl-3-methylidene-2,5-dioxospiro[3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-6,2'-oxirane]-8-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 0.8 |
| Molecular Formula | C17H20O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LBBDNSQMEKCWQK-DCBZMYJZSA-N |
| Fcsp3 | 0.5882352941176471 |
| Logs | -3.209 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.249 |
| Compound Name | [(3aR,6R,8R,9E,11aS)-10-methyl-3-methylidene-2,5-dioxospiro[3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-6,2'-oxirane]-8-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 320.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 320.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 320.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.1729142000000006 |
| Inchi | InChI=1S/C17H20O6/c1-9-4-12(22-11(3)18)7-17(8-21-17)15(19)6-13-10(2)16(20)23-14(13)5-9/h4,12-14H,2,5-8H2,1,3H3/b9-4+/t12-,13+,14-,17+/m0/s1 |
| Smiles | C/C/1=C\[C@@H](C[C@@]2(CO2)C(=O)C[C@H]3[C@H](C1)OC(=O)C3=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