(1R,2S,4S,5S,6R,13S)-2,4,5-trihydroxy-2,6,13-trimethyl-8-oxatricyclo[4.4.3.01,5]tridecane-9,12-dione
PubChem CID: 24941855
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| Compound Synonyms | CHEMBL503758 |
|---|---|
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 532.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1R,2S,4S,5S,6R,13S)-2,4,5-trihydroxy-2,6,13-trimethyl-8-oxatricyclo[4.4.3.01,5]tridecane-9,12-dione |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | -1.1 |
| Is Pains | False |
| Molecular Formula | C15H22O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XQYONIHCFMDHHO-RAEPBPDWSA-N |
| Fcsp3 | 0.8666666666666667 |
| Rotatable Bond Count | 0.0 |
| Compound Name | (1R,2S,4S,5S,6R,13S)-2,4,5-trihydroxy-2,6,13-trimethyl-8-oxatricyclo[4.4.3.01,5]tridecane-9,12-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 298.142 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 298.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 298.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.9966769999999997 |
| Inchi | InChI=1S/C15H22O6/c1-8-9(16)4-14-6-11(18)21-7-12(8,2)15(14,20)10(17)5-13(14,3)19/h8,10,17,19-20H,4-7H2,1-3H3/t8-,10+,12+,13+,14-,15+/m1/s1 |
| Smiles | C[C@@H]1C(=O)C[C@]23CC(=O)OC[C@@]1([C@]2([C@H](C[C@]3(C)O)O)O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Illicium Minwanense (Plant) Rel Props:Source_db:cmaup_ingredients