(1R,2R,4S,5R,6R,13S)-4,5-dihydroxy-2,6,13-trimethyl-8-oxatricyclo[4.4.3.01,5]tridecane-9,12-dione
PubChem CID: 44566788
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| Compound Synonyms | 6-Deoxypseudoanisatin, CHEMBL518321 |
|---|---|
| Topological Polar Surface Area | 83.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 489.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1R,2R,4S,5R,6R,13S)-4,5-dihydroxy-2,6,13-trimethyl-8-oxatricyclo[4.4.3.01,5]tridecane-9,12-dione |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 0.1 |
| Is Pains | False |
| Molecular Formula | C15H22O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PZVGVKOLTVKLNQ-CQSFIRGISA-N |
| Fcsp3 | 0.8666666666666667 |
| Rotatable Bond Count | 0.0 |
| Compound Name | (1R,2R,4S,5R,6R,13S)-4,5-dihydroxy-2,6,13-trimethyl-8-oxatricyclo[4.4.3.01,5]tridecane-9,12-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 282.147 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 282.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 282.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.6660831999999997 |
| Inchi | InChI=1S/C15H22O5/c1-8-4-11(17)15(19)13(3)7-20-12(18)6-14(8,15)5-10(16)9(13)2/h8-9,11,17,19H,4-7H2,1-3H3/t8-,9-,11+,13+,14-,15+/m1/s1 |
| Smiles | C[C@@H]1C[C@@H]([C@]2([C@@]13CC(=O)[C@H]([C@@]2(COC(=O)C3)C)C)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Illicium Minwanense (Plant) Rel Props:Source_db:cmaup_ingredients