3-methyl-2-[(Z)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypent-2-enyl]cyclopent-2-en-1-one
PubChem CID: 11359817
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| Compound Synonyms | CHEMBL3356415 |
|---|---|
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 499.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 3-methyl-2-[(Z)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypent-2-enyl]cyclopent-2-en-1-one |
| Prediction Hob | 0.0 |
| Xlogp | -0.6 |
| Molecular Formula | C17H26O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GQQXMGOLSQFKPZ-ODWDTFMPSA-N |
| Fcsp3 | 0.7058823529411765 |
| Logs | -2.013 |
| Rotatable Bond Count | 7.0 |
| Logd | -0.913 |
| Compound Name | 3-methyl-2-[(Z)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypent-2-enyl]cyclopent-2-en-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 342.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 342.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 342.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.1102056 |
| Inchi | InChI=1S/C17H26O7/c1-10-6-7-12(19)11(10)5-3-2-4-8-23-17-16(22)15(21)14(20)13(9-18)24-17/h2-3,13-18,20-22H,4-9H2,1H3/b3-2-/t13-,14-,15+,16-,17-/m1/s1 |
| Smiles | CC1=C(C(=O)CC1)C/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 Thymus Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all