(4S,5S)-5-[(3S,4R)-4-chloro-3-hydroxy-2-methyl-5-oxocyclopenten-1-yl]-3-methylidene-4-(3-oxobutyl)oxolan-2-one
PubChem CID: 12097070
Connections displayed (default: 10).
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| Topological Polar Surface Area | 80.7 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 562.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (4S,5S)-5-[(3S,4R)-4-chloro-3-hydroxy-2-methyl-5-oxocyclopenten-1-yl]-3-methylidene-4-(3-oxobutyl)oxolan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.2 |
| Molecular Formula | C15H17ClO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JWUMTWYVBGJABK-TWJQMWNJSA-N |
| Fcsp3 | 0.5333333333333333 |
| Logs | -1.24 |
| Rotatable Bond Count | 4.0 |
| Logd | -0.397 |
| Compound Name | (4S,5S)-5-[(3S,4R)-4-chloro-3-hydroxy-2-methyl-5-oxocyclopenten-1-yl]-3-methylidene-4-(3-oxobutyl)oxolan-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 312.076 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 312.076 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 312.74 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.6662437999999997 |
| Inchi | InChI=1S/C15H17ClO5/c1-6(17)4-5-9-7(2)15(20)21-14(9)10-8(3)12(18)11(16)13(10)19/h9,11-12,14,18H,2,4-5H2,1,3H3/t9-,11+,12-,14-/m0/s1 |
| Smiles | CC1=C(C(=O)[C@@H]([C@H]1O)Cl)[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 Anemone Raddeana (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Aralia Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Mangifera Persiciformis (Plant) Rel Props:Source_db:cmaup_ingredients