Chromolaevanedione
PubChem CID: 25084009
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| Compound Synonyms | Chromolaevanedione, (1S,5S,6S)-6-[(1S)-1-isopropyl-4-oxo-pentyl]bicyclo[3.1.0]hexan-4-one, Bicyclo[3.1.0]hexan-2-one, 6-[1-(1-methylethyl)-4-oxopentyl]-, (1S,5S)- |
|---|---|
| Topological Polar Surface Area | 34.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 306.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,5S,6S)-6-[(3S)-2-methyl-6-oxoheptan-3-yl]bicyclo[3.1.0]hexan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Molecular Formula | C14H22O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GDQRIBRXZMXMRL-AUZPSNTRSA-N |
| Fcsp3 | 0.8571428571428571 |
| Logs | -2.051 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.324 |
| Compound Name | Chromolaevanedione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 222.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 222.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 222.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1232336 |
| Inchi | InChI=1S/C14H22O2/c1-8(2)10(5-4-9(3)15)13-11-6-7-12(16)14(11)13/h8,10-11,13-14H,4-7H2,1-3H3/t10-,11-,13-,14+/m0/s1 |
| Smiles | CC(C)[C@H](CCC(=O)C)[C@H]1[C@H]2[C@@H]1C(=O)CC2 |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Laburnum Anagyroides (Plant) Rel Props:Source_db:cmaup_ingredients