[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(1-hydroxypropan-2-yloxy)oxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
PubChem CID: 11058454
Connections displayed (default: 10).
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| Topological Polar Surface Area | 166.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 526.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(1-hydroxypropan-2-yloxy)oxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | -0.9 |
| Molecular Formula | C18H24O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IUDWMFXCZSLQKY-ZGZUGCEVSA-N |
| Fcsp3 | 0.5 |
| Logs | -1.066 |
| Rotatable Bond Count | 8.0 |
| Logd | -0.19 |
| Compound Name | [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(1-hydroxypropan-2-yloxy)oxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 400.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 400.137 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 400.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.3796274285714287 |
| Inchi | InChI=1S/C18H24O10/c1-9(7-19)27-18-17(25)16(24)15(23)13(28-18)8-26-14(22)5-3-10-2-4-11(20)12(21)6-10/h2-6,9,13,15-21,23-25H,7-8H2,1H3/b5-3+/t9?,13-,15-,16+,17-,18-/m1/s1 |
| Smiles | CC(CO)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Baccharis Dracunculifolia (Plant) Rel Props:Source_db:cmaup_ingredients