(1S,5R,7R)-7-methyl-4,8,11-trioxatricyclo[5.3.1.01,5]undecan-3-one
PubChem CID: 163037239
Connections displayed (default: 10).
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| Topological Polar Surface Area | 44.8 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 13.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 277.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1S,5R,7R)-7-methyl-4,8,11-trioxatricyclo[5.3.1.01,5]undecan-3-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.1 |
| Molecular Formula | C9H12O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QIUBALCNECIHCV-VDAHYXPESA-N |
| Fcsp3 | 0.8888888888888888 |
| Logs | -1.676 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.712 |
| Compound Name | (1S,5R,7R)-7-methyl-4,8,11-trioxatricyclo[5.3.1.01,5]undecan-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 184.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 184.074 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 184.19 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.0386842 |
| Inchi | InChI=1S/C9H12O4/c1-8-4-6-9(13-8,2-3-11-8)5-7(10)12-6/h6H,2-5H2,1H3/t6-,8-,9+/m1/s1 |
| Smiles | C[C@]12C[C@@H]3[C@](O1)(CCO2)CC(=O)O3 |
| 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