[(1R)-2-methyl-3-[(2S,3S)-4-methylidene-5-oxo-3-(3-oxobutyl)oxolan-2-yl]-4-oxocyclopent-2-en-1-yl] acetate
PubChem CID: 101609005
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| Compound Synonyms | CHEMBL5169579 |
|---|---|
| Topological Polar Surface Area | 86.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 627.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(1R)-2-methyl-3-[(2S,3S)-4-methylidene-5-oxo-3-(3-oxobutyl)oxolan-2-yl]-4-oxocyclopent-2-en-1-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 0.1 |
| Molecular Formula | C17H20O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PZAALKURFIAXND-BJJXKVORSA-N |
| Fcsp3 | 0.5294117647058824 |
| Logs | -2.72 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.981 |
| Compound Name | [(1R)-2-methyl-3-[(2S,3S)-4-methylidene-5-oxo-3-(3-oxobutyl)oxolan-2-yl]-4-oxocyclopent-2-en-1-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 320.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 320.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 320.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.4868142000000004 |
| Inchi | InChI=1S/C17H20O6/c1-8(18)5-6-12-9(2)17(21)23-16(12)15-10(3)14(7-13(15)20)22-11(4)19/h12,14,16H,2,5-7H2,1,3-4H3/t12-,14+,16-/m0/s1 |
| Smiles | CC1=C(C(=O)C[C@H]1OC(=O)C)[C@@H]2[C@H](C(=C)C(=O)O2)CCC(=O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cyperus Haspan (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Goniothalamus Thwaitesii (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Salvinia Imbricata (Plant) Rel Props:Source_db:cmaup_ingredients