[(2R,3R)-5,7-diacetyloxy-2-(3,4,5-triacetyloxyphenyl)-3,4-dihydro-2H-chromen-3-yl] acetate
PubChem CID: 21769542
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| Compound Synonyms | SCHEMBL23135645 |
|---|---|
| Topological Polar Surface Area | 167.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 967.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(2R,3R)-5,7-diacetyloxy-2-(3,4,5-triacetyloxyphenyl)-3,4-dihydro-2H-chromen-3-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 2.2 |
| Molecular Formula | C27H26O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GTPHHLBEAVQTMM-CLJLJLNGSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -3.767 |
| Rotatable Bond Count | 13.0 |
| Logd | 1.213 |
| Compound Name | [(2R,3R)-5,7-diacetyloxy-2-(3,4,5-triacetyloxyphenyl)-3,4-dihydro-2H-chromen-3-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 558.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 558.137 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 558.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.0337504000000015 |
| Inchi | InChI=1S/C27H26O13/c1-12(28)34-19-9-21(35-13(2)29)20-11-25(38-16(5)32)26(40-22(20)10-19)18-7-23(36-14(3)30)27(39-17(6)33)24(8-18)37-15(4)31/h7-10,25-26H,11H2,1-6H3/t25-,26-/m1/s1 |
| Smiles | CC(=O)O[C@@H]1CC2=C(C=C(C=C2OC(=O)C)OC(=O)C)O[C@@H]1C3=CC(=C(C(=C3)OC(=O)C)OC(=O)C)OC(=O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Atalantia Buxifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Erigeron Philadelphicus (Plant) Rel Props:Source_db:cmaup_ingredients