(1S,3R,5S,9R,11S)-9-hydroxy-12-methylidene-4,14-dioxatricyclo[9.3.0.03,5]tetradecan-13-one
PubChem CID: 162653084
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| Compound Synonyms | CHEMBL4752995 |
|---|---|
| Topological Polar Surface Area | 59.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 351.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,3R,5S,9R,11S)-9-hydroxy-12-methylidene-4,14-dioxatricyclo[9.3.0.03,5]tetradecan-13-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.3 |
| Molecular Formula | C13H18O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CJHAOUCBEISBIK-WTPMCQDGSA-N |
| Fcsp3 | 0.7692307692307693 |
| Logs | -2.561 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.429 |
| Compound Name | (1S,3R,5S,9R,11S)-9-hydroxy-12-methylidene-4,14-dioxatricyclo[9.3.0.03,5]tetradecan-13-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 238.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 238.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 238.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1426546 |
| Inchi | InChI=1S/C13H18O4/c1-7-9-5-8(14)3-2-4-10-12(16-10)6-11(9)17-13(7)15/h8-12,14H,1-6H2/t8-,9+,10+,11+,12-/m1/s1 |
| Smiles | C=C1[C@@H]2C[C@@H](CCC[C@H]3[C@H](O3)C[C@@H]2OC1=O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Myriantha (Plant) Rel Props:Source_db:cmaup_ingredients