[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2S)-pentan-2-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
PubChem CID: 101165807
Connections displayed (default: 10).
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| Topological Polar Surface Area | 146.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 540.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2S)-pentan-2-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 1.0 |
| Molecular Formula | C20H28O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VFLNNNCMFQVYCO-LNPOJXQCSA-N |
| Fcsp3 | 0.55 |
| Logs | -2.577 |
| Rotatable Bond Count | 9.0 |
| Logd | 1.728 |
| Compound Name | [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2S)-pentan-2-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 412.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 412.173 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 412.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.6051004482758624 |
| Inchi | InChI=1S/C20H28O9/c1-3-4-11(2)28-20-19(26)18(25)17(24)15(29-20)10-27-16(23)8-6-12-5-7-13(21)14(22)9-12/h5-9,11,15,17-22,24-26H,3-4,10H2,1-2H3/b8-6+/t11-,15+,17+,18-,19+,20+/m0/s1 |
| Smiles | CCC[C@H](C)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