Divaricatol
PubChem CID: 9974111
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| Compound Synonyms | Divaricatol, ((3S)-5-hydroxy-8-(hydroxymethyl)-2,2-dimethyl-6-oxo-3,4-dihydropyrano(3,2-g)chromen-3-yl) acetate, [(3S)-5-hydroxy-8-(hydroxymethyl)-2,2-dimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] acetate, 331433-08-0 |
|---|---|
| Topological Polar Surface Area | 102.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 567.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(3S)-5-hydroxy-8-(hydroxymethyl)-2,2-dimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Molecular Formula | C17H18O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DJEFKGJBMQEDCR-AWEZNQCLSA-N |
| Fcsp3 | 0.4117647058823529 |
| Logs | -3.154 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.557 |
| Compound Name | Divaricatol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 334.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 334.105 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 334.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4326421333333332 |
| Inchi | InChI=1S/C17H18O7/c1-8(19)22-14-5-10-12(24-17(14,2)3)6-13-15(16(10)21)11(20)4-9(7-18)23-13/h4,6,14,18,21H,5,7H2,1-3H3/t14-/m0/s1 |
| Smiles | CC(=O)O[C@H]1CC2=C(C=C3C(=C2O)C(=O)C=C(O3)CO)OC1(C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Saposhnikovia Divaricata (Plant) Rel Props:Source_db:cmaup_ingredients