butyl 3-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoate
PubChem CID: 11327449
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| Topological Polar Surface Area | 135.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 489.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | butyl 3-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.3 |
| Molecular Formula | C20H30O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XTIIKSGREOOAOR-XIKSMUEASA-N |
| Fcsp3 | 0.65 |
| Logs | -2.902 |
| Rotatable Bond Count | 11.0 |
| Logd | 1.421 |
| Compound Name | butyl 3-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 414.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 414.189 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 414.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.0256996482758622 |
| Inchi | InChI=1S/C20H30O9/c1-3-4-9-27-16(22)8-6-12-5-7-13(14(10-12)26-2)28-20-19(25)18(24)17(23)15(11-21)29-20/h5,7,10,15,17-21,23-25H,3-4,6,8-9,11H2,1-2H3/t15-,17-,18+,19-,20-/m1/s1 |
| Smiles | CCCCOC(=O)CCC1=CC(=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Stellaria Dichotoma (Plant) Rel Props:Source_db:cmaup_ingredients