(1S,6R,7S)-6-methyl-7-(3-oxobutyl)bicyclo[4.1.0]heptan-3-one
PubChem CID: 163030927
Connections displayed (default: 10).
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| Topological Polar Surface Area | 34.1 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 282.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1S,6R,7S)-6-methyl-7-(3-oxobutyl)bicyclo[4.1.0]heptan-3-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.0 |
| Molecular Formula | C12H18O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LGEKQNSNNQGALI-SDDRHHMPSA-N |
| Fcsp3 | 0.8333333333333334 |
| Logs | -1.33 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.705 |
| Compound Name | (1S,6R,7S)-6-methyl-7-(3-oxobutyl)bicyclo[4.1.0]heptan-3-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 194.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 194.131 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 194.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.4701987999999997 |
| Inchi | InChI=1S/C12H18O2/c1-8(13)3-4-10-11-7-9(14)5-6-12(10,11)2/h10-11H,3-7H2,1-2H3/t10-,11-,12+/m0/s1 |
| Smiles | CC(=O)CC[C@H]1[C@H]2[C@@]1(CCC(=O)C2)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Curcuma Longa (Plant) Rel Props:Source_db:cmaup_ingredients