(2S,3S)-2-hept-6-enyl-3-octa-2,5-dienyloxirane
PubChem CID: 162921616
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| Topological Polar Surface Area | 12.5 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 265.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2S,3S)-2-hept-6-enyl-3-octa-2,5-dienyloxirane |
| Prediction Hob | 1.0 |
| Xlogp | 5.6 |
| Molecular Formula | C17H28O |
| Prediction Swissadme | 0.0 |
| Inchi Key | FQFKCVPCTWTEDI-IRXDYDNUSA-N |
| Fcsp3 | 0.6470588235294118 |
| Logs | -5.852 |
| Rotatable Bond Count | 11.0 |
| Logd | 4.492 |
| Compound Name | (2S,3S)-2-hept-6-enyl-3-octa-2,5-dienyloxirane |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 248.214 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 248.214 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 248.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.182141999999999 |
| Inchi | InChI=1S/C17H28O/c1-3-5-7-9-11-13-15-17-16(18-17)14-12-10-8-6-4-2/h4-5,7,11,13,16-17H,2-3,6,8-10,12,14-15H2,1H3/t16-,17-/m0/s1 |
| Smiles | CCC=CCC=CC[C@H]1[C@@H](O1)CCCCCC=C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 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