1-[4-methoxy-2-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone
PubChem CID: 53384347
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| Compound Synonyms | 2-Acetyl-5-methoxyphenyl beta-D-Glucopyranoside, A2253 |
|---|---|
| Topological Polar Surface Area | 126.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 403.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 1-[4-methoxy-2-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone |
| Prediction Hob | 1.0 |
| Xlogp | -0.8 |
| Molecular Formula | C15H20O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AVIUTYMRHHBXPB-AIEDFZFUSA-N |
| Fcsp3 | 0.5333333333333333 |
| Logs | -3.577 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.128 |
| Compound Name | 1-[4-methoxy-2-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 328.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 328.116 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 328.31 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.2094088782608694 |
| Inchi | InChI=1S/C15H20O8/c1-7(17)9-4-3-8(21-2)5-10(9)22-15-14(20)13(19)12(18)11(6-16)23-15/h3-5,11-16,18-20H,6H2,1-2H3/t11-,12+,13-,14-,15+/m0/s1 |
| Smiles | CC(=O)C1=C(C=C(C=C1)OC)O[C@H]2[C@H]([C@H]([C@@H]([C@@H](O2)CO)O)O)O |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Paeonia Obovata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Paeonia Suffruticosa (Plant) Rel Props:Source_db:cmaup_ingredients