(2R,3R,4S,5S,6R)-2-[(3R)-6,6-bis(3,4-dihydroxyphenyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 101497745
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| Topological Polar Surface Area | 190.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 639.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[(3R)-6,6-bis(3,4-dihydroxyphenyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -0.1 |
| Molecular Formula | C23H28O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UDQVZEIGELAKAO-QXDGOJGESA-N |
| Fcsp3 | 0.4782608695652174 |
| Logs | -2.027 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.259 |
| Compound Name | (2R,3R,4S,5S,6R)-2-[(3R)-6,6-bis(3,4-dihydroxyphenyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 480.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 480.163 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 480.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.718565670588236 |
| Inchi | InChI=1S/C23H28O11/c24-9-18-19(29)20(30)21(31)22(34-18)33-13-5-6-23(32-10-13,11-1-3-14(25)16(27)7-11)12-2-4-15(26)17(28)8-12/h1-4,7-8,13,18-22,24-31H,5-6,9-10H2/t13-,18-,19-,20+,21-,22-/m1/s1 |
| Smiles | C1CC(OC[C@@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)(C3=CC(=C(C=C3)O)O)C4=CC(=C(C=C4)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Curculigo Orchioides (Plant) Rel Props:Source_db:cmaup_ingredients