Russulactarorufin
PubChem CID: 101713996
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| Compound Synonyms | Russulactarorufin, Rubetaulactarorufin, (5R,5aR,7R,8aS,9R)-5,9-dihydroxy-5,7-dimethyl-3-oxo-4,5a,6,8,8a,9-hexahydro-1H-azuleno(5,6-c)furan-7-carboxylic acid, (5R,5aR,7R,8aS,9R)-5,9-dihydroxy-5,7-dimethyl-3-oxo-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-7-carboxylic acid, CHEBI:198378, (5R,5aR,7R,8aS,9R)-5,9-dihydroxy-5,7-dimethyl-3-oxo-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]uran-7-carboxylic acid |
|---|---|
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 552.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (5R,5aR,7R,8aS,9R)-5,9-dihydroxy-5,7-dimethyl-3-oxo-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-7-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | -0.6 |
| Molecular Formula | C15H20O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GFPGDGFOFRPCIM-SAPLOEGBSA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -1.963 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.784 |
| Compound Name | Russulactarorufin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 296.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 296.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 296.31 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.2457778000000002 |
| Inchi | InChI=1S/C15H20O6/c1-14(13(18)19)3-8-10(5-14)15(2,20)4-7-9(11(8)16)6-21-12(7)17/h8,10-11,16,20H,3-6H2,1-2H3,(H,18,19)/t8-,10+,11+,14+,15+/m0/s1 |
| Smiles | C[C@]1(C[C@H]2[C@@H](C1)[C@](CC3=C([C@@H]2O)COC3=O)(C)O)C(=O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pristimera Indica (Plant) Rel Props:Source_db:cmaup_ingredients