8-[(2R,3S)-3-heptyloxiran-2-yl]-1-methoxyocta-4,6-diyn-3-one
PubChem CID: 71367524
Connections displayed (default: 10).
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| Compound Synonyms | 681238-02-8, 8-[(2R,3S)-3-heptyloxiran-2-yl]-1-methoxyocta-4,6-diyn-3-one, DTXSID50790641 |
|---|---|
| Topological Polar Surface Area | 38.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 440.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 8-[(2R,3S)-3-heptyloxiran-2-yl]-1-methoxyocta-4,6-diyn-3-one |
| Prediction Hob | 0.0 |
| Xlogp | 4.2 |
| Molecular Formula | C18H26O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZBDTYWHJRWZCPN-ZWKOTPCHSA-N |
| Fcsp3 | 0.7222222222222222 |
| Logs | -5.163 |
| Rotatable Bond Count | 11.0 |
| Logd | 3.64 |
| Compound Name | 8-[(2R,3S)-3-heptyloxiran-2-yl]-1-methoxyocta-4,6-diyn-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 290.188 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 290.188 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 290.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6201986 |
| Inchi | InChI=1S/C18H26O3/c1-3-4-5-6-9-12-17-18(21-17)13-10-7-8-11-16(19)14-15-20-2/h17-18H,3-6,9,12-15H2,1-2H3/t17-,18+/m0/s1 |
| Smiles | CCCCCCC[C@H]1[C@H](O1)CC#CC#CC(=O)CCOC |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alstonia Muelleriana (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Artemisia Cina (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Coreopsis Nodosa (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Dacrydium Cupressinum (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Glycine Tomentella (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Haematococcus Lacustris (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Nicotiana Undulata (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Panax Schinseng (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Passiflora Incarnata (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Senecio Paludaffinis (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Trigonella Grandiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Tripolium Pannonicum (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Uvaria Calamistrata (Plant) Rel Props:Source_db:cmaup_ingredients