methyl (4S,7S,11S)-4-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undec-5-ene-8-carboxylate
PubChem CID: 5316976
Connections displayed (default: 10).
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| Topological Polar Surface Area | 65.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 352.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | methyl (4S,7S,11S)-4-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undec-5-ene-8-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | -0.6 |
| Molecular Formula | C11H14O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OXHCWCWKXULCPL-CVJIJUKCSA-N |
| Fcsp3 | 0.7272727272727273 |
| Logs | -0.937 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.695 |
| Compound Name | methyl (4S,7S,11S)-4-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undec-5-ene-8-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 226.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 226.084 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 226.23 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.7389135999999998 |
| Inchi | InChI=1S/C11H14O5/c1-14-9(12)7-4-15-10-8-6(7)2-3-11(8,13)5-16-10/h2-3,6-8,10,13H,4-5H2,1H3/t6-,7?,8-,10?,11-/m1/s1 |
| Smiles | COC(=O)C1COC2[C@H]3[C@@H]1C=C[C@]3(CO2)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Adenanthera Pavonina (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cassytha Filiformis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Eucommia Ulmoides (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Euonymus Alatus (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Euonymus Atropurpureus (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Euonymus Fortunei (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Euonymus Maackii (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Tripterygium Wilfordii (Plant) Rel Props:Source_db:cmaup_ingredients