(1R,3S,5S,6R,7R,10S,11R)-5-hydroxy-3,7,12-trimethyl-2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradec-12-ene-8,14-dione
PubChem CID: 145971357
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| Compound Synonyms | CHEMBL4215540 |
|---|---|
| Topological Polar Surface Area | 76.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 567.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1R,3S,5S,6R,7R,10S,11R)-5-hydroxy-3,7,12-trimethyl-2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradec-12-ene-8,14-dione |
| Prediction Hob | 1.0 |
| Xlogp | 0.1 |
| Molecular Formula | C15H18O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RGIRICBYSPMPGI-BHMJWYSDSA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -3.622 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.162 |
| Compound Name | (1R,3S,5S,6R,7R,10S,11R)-5-hydroxy-3,7,12-trimethyl-2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradec-12-ene-8,14-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 278.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 278.115 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 278.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.6158848 |
| Inchi | InChI=1S/C15H18O5/c1-6-4-9(17)15-11(6)12-10(7(2)13(18)19-12)8(16)5-14(15,3)20-15/h4,7-8,10-12,16H,5H2,1-3H3/t7-,8+,10-,11-,12+,14+,15-/m1/s1 |
| Smiles | C[C@@H]1[C@@H]2[C@H](C[C@]3([C@]4(O3)[C@@H]([C@H]2OC1=O)C(=CC4=O)C)C)O |
| 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