(3R)-8-[(2R,3S)-3-heptyloxiran-2-yl]oct-1-en-4,6-diyn-3-ol
PubChem CID: 126312
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| Compound Synonyms | Panaxydol, 72800-72-7, (3R)-8-[(2R,3S)-3-heptyloxiran-2-yl]oct-1-en-4,6-diyn-3-ol, (3r)-8-[(2r,3s)-3-heptyloxiran-2-yl]oct-1-ene-4,6-diyn-3-ol, Panaxydol, (-)-, 1-Octene-4,6-diyn-3-ol, 8-(3-heptyloxiranyl)-, P3VHC8ZL8G, (3R, 9R, 10S)-panaxydol, CHEBI:66723, DTXSID40993604, 1-Octene-4,6-diyn-3-ol, 8-(3-heptyloxiranyl)-, [2R-[2alpha(R*),3alpha]]-, HY-N1456, AKOS040760615, DA-56578, CS-0016902, 8-(3-Heptyloxiran-2-yl)oct-1-ene-4,6-diyn-3-ol, Q27135345, (3R)-8-[(2R,3S)-3-Heptyl-2-oxiranyl]-1-octene-4,6-diyn-3-ol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 32.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC1 |
| Np Classifier Class | Oxygenated hydrocarbons |
| Deep Smiles | CCCCCCC[C@@H]O[C@@H]3CC#CC#C[C@@H]C=C))O |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Fatty acyls |
| Scaffold Graph Node Level | C1CO1 |
| Classyfire Subclass | Fatty alcohols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 398.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3R)-8-[(2R,3S)-3-heptyloxiran-2-yl]oct-1-en-4,6-diyn-3-ol |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H24O2 |
| Scaffold Graph Node Bond Level | C1CO1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GVLDSGIQZAFIAN-IXDOHACOSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6470588235294118 |
| Logs | -5.573 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.789 |
| Synonyms | panaxydol |
| Esol Class | Soluble |
| Functional Groups | C=CC, CC#CC#CC, CO, C[C@@H]1O[C@@H]1C |
| Compound Name | (3R)-8-[(2R,3S)-3-heptyloxiran-2-yl]oct-1-en-4,6-diyn-3-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 260.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 260.178 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 260.399 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.7487374 |
| Inchi | InChI=1S/C17H24O2/c1-3-5-6-7-10-13-16-17(19-16)14-11-8-9-12-15(18)4-2/h4,15-18H,2-3,5-7,10,13-14H2,1H3/t15-,16+,17-/m1/s1 |
| Smiles | CCCCCCC[C@H]1[C@H](O1)CC#CC#C[C@@H](C=C)O |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Panax Ginseng (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Polyscias Fruticosa (Plant) Rel Props:Reference:ISBN:9788172362461; ISBN:9788185042145