(2R,3R)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]butane-1,2,4-triol
PubChem CID: 162866333
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| Topological Polar Surface Area | 120.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 435.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2R,3R)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]butane-1,2,4-triol |
| Prediction Hob | 0.0 |
| Xlogp | 1.5 |
| Molecular Formula | C20H26O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | INPPVVSEQRZCLJ-QRWLVFNGSA-N |
| Fcsp3 | 0.4 |
| Logs | -2.121 |
| Rotatable Bond Count | 9.0 |
| Logd | 1.263 |
| Compound Name | (2R,3R)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]butane-1,2,4-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 378.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 378.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 378.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8408990888888894 |
| Inchi | InChI=1S/C20H26O7/c1-26-18-8-13(3-5-16(18)23)7-15(11-21)20(25,12-22)10-14-4-6-17(24)19(9-14)27-2/h3-6,8-9,15,21-25H,7,10-12H2,1-2H3/t15-,20+/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)C[C@H](CO)[C@](CC2=CC(=C(C=C2)O)OC)(CO)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cytisus Austriacus (Plant) Rel Props:Source_db:cmaup_ingredients