methyl 2-[(1R,2R)-2-[(Z)-5-hydroxypent-2-enyl]-3-oxocyclopentyl]acetate
PubChem CID: 101006119
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| Topological Polar Surface Area | 63.6 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 296.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | methyl 2-[(1R,2R)-2-[(Z)-5-hydroxypent-2-enyl]-3-oxocyclopentyl]acetate |
| Prediction Hob | 1.0 |
| Xlogp | 0.7 |
| Molecular Formula | C13H20O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XCZTYYQNVNLGKI-LVUHIJSRSA-N |
| Fcsp3 | 0.6923076923076923 |
| Logs | -1.588 |
| Rotatable Bond Count | 7.0 |
| Logd | -0.389 |
| Compound Name | methyl 2-[(1R,2R)-2-[(Z)-5-hydroxypent-2-enyl]-3-oxocyclopentyl]acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 240.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 240.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 240.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.3088537999999998 |
| Inchi | InChI=1S/C13H20O4/c1-17-13(16)9-10-6-7-12(15)11(10)5-3-2-4-8-14/h2-3,10-11,14H,4-9H2,1H3/b3-2-/t10-,11-/m1/s1 |
| Smiles | COC(=O)C[C@H]1CCC(=O)[C@@H]1C/C=C\CCO |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Thymus Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients