methyl 2-[(1R,2R)-3-oxo-2-[(Z)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypent-2-enyl]cyclopentyl]acetate
PubChem CID: 11784401
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| Topological Polar Surface Area | 143.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 550.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | methyl 2-[(1R,2R)-3-oxo-2-[(Z)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypent-2-enyl]cyclopentyl]acetate |
| Prediction Hob | 0.0 |
| Xlogp | -0.9 |
| Molecular Formula | C19H30O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AJWIFVNLXHFTFD-AHXFZLPISA-N |
| Fcsp3 | 0.7894736842105263 |
| Logs | -1.369 |
| Rotatable Bond Count | 10.0 |
| Logd | -1.836 |
| Compound Name | methyl 2-[(1R,2R)-3-oxo-2-[(Z)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypent-2-enyl]cyclopentyl]acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 402.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 402.189 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 402.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.1144280000000002 |
| Inchi | InChI=1S/C19H30O9/c1-26-15(22)9-11-6-7-13(21)12(11)5-3-2-4-8-27-19-18(25)17(24)16(23)14(10-20)28-19/h2-3,11-12,14,16-20,23-25H,4-10H2,1H3/b3-2-/t11-,12-,14-,16-,17+,18-,19-/m1/s1 |
| Smiles | COC(=O)C[C@H]1CCC(=O)[C@@H]1C/C=C\CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Helianthus Tuberosus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Thymus Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients