Sucrose 1'-benzoate
PubChem CID: 10225582
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| Compound Synonyms | Sucrose 1'-benzoate, 1'-o-Benzoylsucrose, 1'-o-Benzoylsucrose, (+)-, UNII-0QJ4142GDD, 0QJ4142GDD, 123499-67-2, alpha-D-Glucopyranoside, 1-o-benzoyl-beta-D-fructofuranosyl, .ALPHA.-D-GLUCOPYRANOSIDE, 1-O-BENZOYL-.BETA.-D-FRUCTOFURANOSYL, ((2S,3S,4S,5R)-3,4-Dihydroxy-5-(hydroxymethyl)-2-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)tetrahydrofuran-2-yl)methyl benzoate, ((2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoxolan-2-yl)methyl benzoate, [(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl benzoate, SACCHAROSE BENZOATE, SCHEMBL237199, Q27237108 |
|---|---|
| Topological Polar Surface Area | 196.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 598.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl benzoate |
| Prediction Hob | 0.0 |
| Xlogp | -2.0 |
| Molecular Formula | C19H26O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SYDJVRWZOWPNNO-OVUASUNJSA-N |
| Fcsp3 | 0.631578947368421 |
| Logs | -1.42 |
| Rotatable Bond Count | 8.0 |
| Logd | -0.611 |
| Compound Name | Sucrose 1'-benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 446.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 446.142 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 446.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.9503368064516132 |
| Inchi | InChI=1S/C19H26O12/c20-6-10-12(22)14(24)15(25)18(29-10)31-19(16(26)13(23)11(7-21)30-19)8-28-17(27)9-4-2-1-3-5-9/h1-5,10-16,18,20-26H,6-8H2/t10-,11-,12-,13-,14+,15-,16+,18-,19+/m1/s1 |
| Smiles | C1=CC=C(C=C1)C(=O)OC[C@@]2([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Paeonia Veitchii (Plant) Rel Props:Source_db:cmaup_ingredients