[(2S,3S,4R,5R,6R)-4,5,6-trihydroxy-2-methyloxan-3-yl] (Z)-3-(4-methoxyphenyl)prop-2-enoate
PubChem CID: 162936780
Connections displayed (default: 10).
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| Topological Polar Surface Area | 105.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 417.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2S,3S,4R,5R,6R)-4,5,6-trihydroxy-2-methyloxan-3-yl] (Z)-3-(4-methoxyphenyl)prop-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 0.5 |
| Molecular Formula | C16H20O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OIVQXJWRPCWLAI-PBOFOVDUSA-N |
| Fcsp3 | 0.4375 |
| Logs | -2.176 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.897 |
| Compound Name | [(2S,3S,4R,5R,6R)-4,5,6-trihydroxy-2-methyloxan-3-yl] (Z)-3-(4-methoxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 324.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 324.121 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 324.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.05408327826087 |
| Inchi | InChI=1S/C16H20O7/c1-9-15(13(18)14(19)16(20)22-9)23-12(17)8-5-10-3-6-11(21-2)7-4-10/h3-9,13-16,18-20H,1-2H3/b8-5-/t9-,13+,14+,15+,16+/m0/s1 |
| Smiles | C[C@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)OC(=O)/C=C\C2=CC=C(C=C2)OC |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Scrophularia Buergeriana (Plant) Rel Props:Source_db:cmaup_ingredients