Buergerinin B
PubChem CID: 91885076
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| Compound Synonyms | Buergerinin B, 919769-83-8, (4aS,5R,7S,7aR)-4a,5,7-trihydroxy-7-methyl-4,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-3-one, AKOS032961821, FS-9237, CS-0023601 |
|---|---|
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 278.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (4aS,5R,7S,7aR)-4a,5,7-trihydroxy-7-methyl-4,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-3-one |
| Prediction Hob | 1.0 |
| Xlogp | -1.6 |
| Molecular Formula | C9H14O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FQOXWSFMKSXFDD-YGBUUZGLSA-N |
| Fcsp3 | 0.8888888888888888 |
| Logs | -1.401 |
| Rotatable Bond Count | 0.0 |
| Logd | -0.729 |
| Compound Name | Buergerinin B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 202.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 202.084 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 202.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.06047720000000023 |
| Inchi | InChI=1S/C9H14O5/c1-8(12)2-6(10)9(13)3-7(11)14-4-5(8)9/h5-6,10,12-13H,2-4H2,1H3/t5-,6-,8+,9+/m1/s1 |
| Smiles | C[C@@]1(C[C@H]([C@]2([C@@H]1COC(=O)C2)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Scrophularia Ningpoensis (Plant) Rel Props:Source_db:cmaup_ingredients