(4R,5S)-4-[(1R)-1-hydroxy-3-oxobutyl]-5-[(3S)-3-methoxy-2-methyl-5-oxocyclopenten-1-yl]-3-methylideneoxolan-2-one
PubChem CID: 162890520
Connections displayed (default: 10).
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| Topological Polar Surface Area | 89.9 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 573.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (4R,5S)-4-[(1R)-1-hydroxy-3-oxobutyl]-5-[(3S)-3-methoxy-2-methyl-5-oxocyclopenten-1-yl]-3-methylideneoxolan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | -0.9 |
| Molecular Formula | C16H20O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KRJJHEXPFIEQEN-DZGBDDFRSA-N |
| Fcsp3 | 0.5625 |
| Logs | -1.914 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.658 |
| Compound Name | (4R,5S)-4-[(1R)-1-hydroxy-3-oxobutyl]-5-[(3S)-3-methoxy-2-methyl-5-oxocyclopenten-1-yl]-3-methylideneoxolan-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 308.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 308.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 308.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.8357459999999999 |
| Inchi | InChI=1S/C16H20O6/c1-7(17)5-10(18)14-9(3)16(20)22-15(14)13-8(2)12(21-4)6-11(13)19/h10,12,14-15,18H,3,5-6H2,1-2,4H3/t10-,12+,14-,15-/m1/s1 |
| Smiles | CC1=C(C(=O)C[C@@H]1OC)[C@@H]2[C@H](C(=C)C(=O)O2)[C@@H](CC(=O)C)O |
| 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