Eupenoxide
PubChem CID: 11242243
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| Compound Synonyms | Eupenoxide, (+)-Eupenoxide, MMD39WDE3N, UNII-MMD39WDE3N, 873843-69-7, (1R,2S,5R,6S)-4-(1E)-1-Hepten-1-yl-3-(hydroxymethyl)-7-oxabicyclo(4.1.0)hept-3-ene-2,5-diol, 7-Oxabicyclo(4.1.0)hept-3-ene-2,5-diol, 3-(1E)-1-heptenyl-4-(hydroxymethyl)-, (1R,2S,5R,6S)-, 7-Oxabicyclo(4.1.0)hept-3-ene-2,5-diol, 4-(1E)-1-hepten-1-yl-3-(hydroxymethyl)-, (1R,2S,5R,6S)-, (1S,2R,5S,6R)-3-[(E)-hept-1-enyl]-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol, (1R,2S,5R,6S)-4-((E)-hept-1-enyl)-3-(hydroxymethyl)-7-oxabicyclo(4.1.0)hept-3-ene-2,5-diol, (1R,2S,5R,6S)-4-[(E)-hept-1-enyl]-3-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol, (1S,2R,5S,6R)-3-((E)-hept-1-enyl)-4-(hydroxymethyl)-7-oxabicyclo(4.1.0)hept-3-ene-2,5-diol, CHEMBL3286755, (1s,2r,5s,6r)-3-[(1e)-1-hepten-1-yl]-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol |
|---|---|
| Topological Polar Surface Area | 73.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 348.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,2R,5S,6R)-3-[(E)-hept-1-enyl]-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol |
| Prediction Hob | 1.0 |
| Xlogp | 0.7 |
| Molecular Formula | C14H22O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CBWMFTMZESYHBT-KWUVHTBZSA-N |
| Fcsp3 | 0.7142857142857143 |
| Logs | -2.134 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.524 |
| Compound Name | Eupenoxide |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 254.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 254.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 254.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.4933212 |
| Inchi | InChI=1S/C14H22O4/c1-2-3-4-5-6-7-9-10(8-15)12(17)14-13(18-14)11(9)16/h6-7,11-17H,2-5,8H2,1H3/b7-6+/t11-,12+,13+,14-/m1/s1 |
| Smiles | CCCCC/C=C/C1=C([C@@H]([C@@H]2[C@H]([C@@H]1O)O2)O)CO |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Uncaria Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all