[(2R,4R,7R,8R)-7,8-dihydroxy-6,6,8-trimethyl-5-oxo-2-phenyl-2,3,4,7-tetrahydrochromen-4-yl] acetate
PubChem CID: 162860693
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| Topological Polar Surface Area | 93.1 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 630.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(2R,4R,7R,8R)-7,8-dihydroxy-6,6,8-trimethyl-5-oxo-2-phenyl-2,3,4,7-tetrahydrochromen-4-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.0 |
| Molecular Formula | C20H24O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ICCZVVDZXBQQBA-JSOPPFHZSA-N |
| Fcsp3 | 0.5 |
| Logs | -1.625 |
| Rotatable Bond Count | 3.0 |
| Logd | 5.369 |
| Compound Name | [(2R,4R,7R,8R)-7,8-dihydroxy-6,6,8-trimethyl-5-oxo-2-phenyl-2,3,4,7-tetrahydrochromen-4-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 360.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 360.157 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 360.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.683586430769232 |
| Inchi | InChI=1S/C20H24O6/c1-11(21)25-14-10-13(12-8-6-5-7-9-12)26-17-15(14)16(22)19(2,3)18(23)20(17,4)24/h5-9,13-14,18,23-24H,10H2,1-4H3/t13-,14-,18-,20+/m1/s1 |
| Smiles | CC(=O)O[C@@H]1C[C@@H](OC2=C1C(=O)C([C@H]([C@@]2(C)O)O)(C)C)C3=CC=CC=C3 |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Celastrus Flagellaris (Plant) Rel Props:Source_db:cmaup_ingredients