[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (E)-3-phenylprop-2-enoate
PubChem CID: 10892272
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| Topological Polar Surface Area | 116.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 391.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (E)-3-phenylprop-2-enoate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | -0.5 |
| Is Pains | False |
| Molecular Formula | C15H18O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CFFMLEQRNNOHLH-YCKXRWIHSA-N |
| Fcsp3 | 0.4 |
| Rotatable Bond Count | 5.0 |
| Compound Name | [(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (E)-3-phenylprop-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 310.105 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 310.105 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 310.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.3332905818181817 |
| Inchi | InChI=1S/C15H18O7/c16-11(7-6-9-4-2-1-3-5-9)21-8-10-12(17)13(18)14(19)15(20)22-10/h1-7,10,12-15,17-20H,8H2/b7-6+/t10-,12-,13+,14-,15?/m1/s1 |
| Smiles | C1=CC=C(C=C1)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)O)O)O)O |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Scrophularia Ningpoensis (Plant) Rel Props:Source_db:cmaup_ingredients