1-(4-methoxyphenyl)-2-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethanone
PubChem CID: 5318403
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| Topological Polar Surface Area | 105.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 367.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 1-(4-methoxyphenyl)-2-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethanone |
| Prediction Hob | 1.0 |
| Xlogp | -0.2 |
| Molecular Formula | C15H20O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BZQNNZLRPDYICZ-MQQITINDSA-N |
| Fcsp3 | 0.5333333333333333 |
| Logs | -2.183 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.694 |
| Compound Name | 1-(4-methoxyphenyl)-2-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethanone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 312.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 312.121 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 312.31 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.541089781818182 |
| Inchi | InChI=1S/C15H20O7/c1-8-12(17)13(18)14(19)15(22-8)21-7-11(16)9-3-5-10(20-2)6-4-9/h3-6,8,12-15,17-19H,7H2,1-2H3/t8-,12+,13+,14+,15+/m1/s1 |
| Smiles | C[C@@H]1[C@@H]([C@@H]([C@@H]([C@H](O1)OCC(=O)C2=CC=C(C=C2)OC)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Epimedium Sagittatum (Plant) Rel Props:Source_db:cmaup_ingredients