(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[(E)-prop-1-enyl]phenoxy]oxane-3,4,5-triol
PubChem CID: 14189877
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL4550933, 120396-85-2, (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[(E)-prop-1-enyl]phenoxy]oxane-3,4,5-triol, Compound NP-022868, AKOS040736174 |
|---|---|
| Topological Polar Surface Area | 99.4 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 339.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[(E)-prop-1-enyl]phenoxy]oxane-3,4,5-triol |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 1.1 |
| Is Pains | False |
| Molecular Formula | C15H20O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZEBMIDMKSMCBNW-ZULIBDNHSA-N |
| Fcsp3 | 0.4666666666666667 |
| Rotatable Bond Count | 4.0 |
| Compound Name | (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[(E)-prop-1-enyl]phenoxy]oxane-3,4,5-triol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 296.126 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 296.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 296.31 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.927006371428571 |
| Inchi | InChI=1S/C15H20O6/c1-2-3-9-4-6-10(7-5-9)20-15-14(19)13(18)12(17)11(8-16)21-15/h2-7,11-19H,8H2,1H3/b3-2+/t11-,12-,13+,14-,15-/m1/s1 |
| Smiles | C/C=C/C1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cleidion Brevipetiolatum (Plant) Rel Props:Source_db:cmaup_ingredients