(1R,5R,7R)-7-methyl-4,8,11-trioxatricyclo[5.3.1.01,5]undecane
PubChem CID: 162853119
Connections displayed (default: 10).
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| Topological Polar Surface Area | 27.7 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 12.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 218.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1R,5R,7R)-7-methyl-4,8,11-trioxatricyclo[5.3.1.01,5]undecane |
| Prediction Hob | 1.0 |
| Xlogp | 0.5 |
| Molecular Formula | C9H14O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VDNOJCIJTVZCTC-IWSPIJDZSA-N |
| Fcsp3 | 1.0 |
| Logs | -2.319 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.844 |
| Compound Name | (1R,5R,7R)-7-methyl-4,8,11-trioxatricyclo[5.3.1.01,5]undecane |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 170.094 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 170.094 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 170.21 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.1913896 |
| Inchi | InChI=1S/C9H14O3/c1-8-6-7-9(12-8,2-4-10-7)3-5-11-8/h7H,2-6H2,1H3/t7-,8-,9-/m1/s1 |
| Smiles | C[C@]12C[C@@H]3[C@@](O1)(CCO3)CCO2 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Scrophularia Ningpoensis (Plant) Rel Props:Source_db:cmaup_ingredients