(1R,6S)-1-(3-heptyloxiran-2-yl)oct-7-en-2,4-diyne-1,6-diol
PubChem CID: 44575260
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| Compound Synonyms | CHEMBL474472 |
|---|---|
| Topological Polar Surface Area | 53.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 428.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | P34969 |
| Iupac Name | (1R,6S)-1-(3-heptyloxiran-2-yl)oct-7-en-2,4-diyne-1,6-diol |
| Prediction Hob | 0.0 |
| Xlogp | 3.4 |
| Molecular Formula | C17H24O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UJQVRPFUQYYCTH-NJINODPHSA-N |
| Fcsp3 | 0.6470588235294118 |
| Logs | -4.163 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.604 |
| Compound Name | (1R,6S)-1-(3-heptyloxiran-2-yl)oct-7-en-2,4-diyne-1,6-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 276.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 276.173 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 276.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1486312 |
| Inchi | InChI=1S/C17H24O3/c1-3-5-6-7-8-13-16-17(20-16)15(19)12-10-9-11-14(18)4-2/h4,14-19H,2-3,5-8,13H2,1H3/t14-,15+,16?,17?/m0/s1 |
| Smiles | CCCCCCCC1C(O1)[C@@H](C#CC#C[C@H](C=C)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all