(3S,4S,5R)-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-3-[(4-hydroxy-3-methoxyphenyl)methyl]-4-(hydroxymethyl)oxolan-2-one
PubChem CID: 137634774
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL4061421 |
|---|---|
| Topological Polar Surface Area | 126.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 542.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3S,4S,5R)-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-3-[(4-hydroxy-3-methoxyphenyl)methyl]-4-(hydroxymethyl)oxolan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C20H22O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GKWYIORVUKKSLZ-GMVOTWDCSA-N |
| Fcsp3 | 0.35 |
| Logs | -2.936 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.608 |
| Compound Name | (3S,4S,5R)-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-3-[(4-hydroxy-3-methoxyphenyl)methyl]-4-(hydroxymethyl)oxolan-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 390.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 390.131 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 390.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4037484571428585 |
| Inchi | InChI=1S/C20H22O8/c1-26-16-7-11(3-5-14(16)22)9-20(25)13(10-21)18(28-19(20)24)12-4-6-15(23)17(8-12)27-2/h3-8,13,18,21-23,25H,9-10H2,1-2H3/t13-,18-,20-/m0/s1 |
| Smiles | COC1=C(C=CC(=C1)C[C@@]2([C@H]([C@@H](OC2=O)C3=CC(=C(C=C3)O)OC)CO)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cephalotaxus Fortunei (Plant) Rel Props:Source_db:cmaup_ingredients