Kikkanol E
PubChem CID: 10243936
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| Compound Synonyms | Kikkanol E, (1E,6R,7R,8S)-6,7-dihydroxy-5-methylidene-8-propan-2-ylcyclodecene-1-carbaldehyde, CHEBI:81213, C17607, Q27155158, 242136-57-8 |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 331.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1E,6R,7R,8S)-6,7-dihydroxy-5-methylidene-8-propan-2-ylcyclodecene-1-carbaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Molecular Formula | C15H24O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PCRVESNDQGVHLI-AZTPNKIGSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -2.811 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.514 |
| Compound Name | Kikkanol E |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 252.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 252.173 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 252.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.3876948 |
| Inchi | InChI=1S/C15H24O3/c1-10(2)13-8-7-12(9-16)6-4-5-11(3)14(17)15(13)18/h6,9-10,13-15,17-18H,3-5,7-8H2,1-2H3/b12-6+/t13-,14+,15+/m0/s1 |
| Smiles | CC(C)[C@@H]1CC/C(=C\CCC(=C)[C@H]([C@@H]1O)O)/C=O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chrysanthemum Indicum (Plant) Rel Props:Source_db:cmaup_ingredients