[(1R,3S,5S,6R,7R,10S)-3,7,12-trimethyl-8,14-dioxo-2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradec-12-en-5-yl] acetate
PubChem CID: 145975945
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| Compound Synonyms | CHEMBL4207354 |
|---|---|
| Topological Polar Surface Area | 82.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 666.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1R,3S,5S,6R,7R,10S)-3,7,12-trimethyl-8,14-dioxo-2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradec-12-en-5-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 0.7 |
| Molecular Formula | C17H20O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KSQYYFQZKQTALS-VCXIVJHFSA-N |
| Fcsp3 | 0.7058823529411765 |
| Logs | -3.384 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.079 |
| Compound Name | [(1R,3S,5S,6R,7R,10S)-3,7,12-trimethyl-8,14-dioxo-2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradec-12-en-5-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 | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1099142 |
| Inchi | InChI=1S/C17H20O6/c1-7-5-11(19)17-13(7)14-12(8(2)15(20)22-14)10(21-9(3)18)6-16(17,4)23-17/h5,8,10,12-14H,6H2,1-4H3/t8-,10+,12-,13?,14+,16+,17-/m1/s1 |
| Smiles | C[C@@H]1[C@@H]2[C@H](C[C@]3([C@]4(O3)C([C@H]2OC1=O)C(=CC4=O)C)C)OC(=O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Sieversiana (Plant) Rel Props:Source_db:cmaup_ingredients