Spicigeroide
PubChem CID: 10251859
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| Compound Synonyms | spicigeroide, [(Z,2S,3S,4S,5S)-3,4,5-triacetyloxy-7-[(2R)-6-oxo-2,3-dihydropyran-2-yl]hept-6-en-2-yl] acetate, ((Z,2S,3S,4S,5S)-3,4,5-triacetyloxy-7-((2R)-6-oxo-2,3-dihydropyran-2-yl)hept-6-en-2-yl) acetate, CHEMBL562047 |
|---|---|
| Topological Polar Surface Area | 132.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 723.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(Z,2S,3S,4S,5S)-3,4,5-triacetyloxy-7-[(2R)-6-oxo-2,3-dihydropyran-2-yl]hept-6-en-2-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.2 |
| Molecular Formula | C20H26O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IIGKKKGWVQSBLY-FLOMCYJLSA-N |
| Fcsp3 | 0.55 |
| Logs | -2.595 |
| Rotatable Bond Count | 13.0 |
| Logd | 0.908 |
| Compound Name | Spicigeroide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 426.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 426.153 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 426.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.3754916000000015 |
| Inchi | InChI=1S/C20H26O10/c1-11(26-12(2)21)19(28-14(4)23)20(29-15(5)24)17(27-13(3)22)10-9-16-7-6-8-18(25)30-16/h6,8-11,16-17,19-20H,7H2,1-5H3/b10-9-/t11-,16+,17-,19-,20-/m0/s1 |
| Smiles | C[C@@H]([C@@H]([C@H]([C@H](/C=C\[C@H]1CC=CC(=O)O1)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hyptis Urticoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all