(2S,3S)-1-chloro-8-[(2S,3R)-3-heptyloxiran-2-yl]octa-4,6-diyne-2,3-diol
PubChem CID: 163003603
Connections displayed (default: 10).
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| Topological Polar Surface Area | 53.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 422.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2S,3S)-1-chloro-8-[(2S,3R)-3-heptyloxiran-2-yl]octa-4,6-diyne-2,3-diol |
| Prediction Hob | 0.0 |
| Xlogp | 3.6 |
| Molecular Formula | C17H25ClO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BPRJTLAULHNDLP-HZMVEIRTSA-N |
| Fcsp3 | 0.7647058823529411 |
| Logs | -4.568 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.133 |
| Compound Name | (2S,3S)-1-chloro-8-[(2S,3R)-3-heptyloxiran-2-yl]octa-4,6-diyne-2,3-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 312.149 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 312.149 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 312.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4787893999999993 |
| Inchi | InChI=1S/C17H25ClO3/c1-2-3-4-5-8-11-16-17(21-16)12-9-6-7-10-14(19)15(20)13-18/h14-17,19-20H,2-5,8,11-13H2,1H3/t14-,15+,16+,17-/m0/s1 |
| Smiles | CCCCCCC[C@@H]1[C@@H](O1)CC#CC#C[C@@H]([C@@H](CCl)O)O |
| 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 Ginseng (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Panax Schinseng (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Passiflora Incarnata (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Senecio Paludaffinis (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Trigonella Grandiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Tripolium Pannonicum (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Uvaria Calamistrata (Plant) Rel Props:Source_db:cmaup_ingredients