(1R,2R,6R)-11,11-dimethyl-5,10,12-trioxatricyclo[6.5.0.02,6]tridec-7-ene
PubChem CID: 163006405
Connections displayed (default: 10).
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| Topological Polar Surface Area | 27.7 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 295.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1R,2R,6R)-11,11-dimethyl-5,10,12-trioxatricyclo[6.5.0.02,6]tridec-7-ene |
| Prediction Hob | 1.0 |
| Xlogp | 0.5 |
| Molecular Formula | C12H18O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UXKOWMPKVXZERP-VWYCJHECSA-N |
| Fcsp3 | 0.8333333333333334 |
| Logs | -1.884 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.8 |
| Compound Name | (1R,2R,6R)-11,11-dimethyl-5,10,12-trioxatricyclo[6.5.0.02,6]tridec-7-ene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 210.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 210.126 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 210.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.4775925999999995 |
| Inchi | InChI=1S/C12H18O3/c1-12(2)14-6-8-5-11-9(3-4-13-11)10(8)7-15-12/h5,9-11H,3-4,6-7H2,1-2H3/t9-,10+,11+/m1/s1 |
| Smiles | CC1(OC[C@@H]2[C@H]3CCO[C@H]3C=C2CO1)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Scrophularia Buergeriana (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Scrophularia Ningpoensis (Plant) Rel Props:Source_db:cmaup_ingredients