(1S,2R,7S,8E,10R)-7-hydroxy-2-methyl-3,11-dioxabicyclo[8.1.0]undec-8-en-4-one
PubChem CID: 132494994
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL5431241 |
|---|---|
| Topological Polar Surface Area | 59.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 261.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,2R,7S,8E,10R)-7-hydroxy-2-methyl-3,11-dioxabicyclo[8.1.0]undec-8-en-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.1 |
| Molecular Formula | C10H14O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HKOAILQLQLJCFO-MMSORMPISA-N |
| Fcsp3 | 0.7 |
| Logs | -1.862 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.897 |
| Compound Name | (1S,2R,7S,8E,10R)-7-hydroxy-2-methyl-3,11-dioxabicyclo[8.1.0]undec-8-en-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 198.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 198.089 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 198.22 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.1634515999999997 |
| Inchi | InChI=1S/C10H14O4/c1-6-10-8(14-10)4-2-7(11)3-5-9(12)13-6/h2,4,6-8,10-11H,3,5H2,1H3/b4-2+/t6-,7-,8-,10+/m1/s1 |
| Smiles | C[C@@H]1[C@H]2[C@H](O2)/C=C/[C@H](CCC(=O)O1)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dalea Elegans (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Euonymus Grandiflorus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Hymenocallis Arenicola (Plant) Rel Props:Source_db:cmaup_ingredients