(2R,3R,4S,5S,6R)-2-[(1R,2R)-2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-1-(4-hydroxy-3,5-dimethoxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 101542787
Connections displayed (default: 10).
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| Topological Polar Surface Area | 166.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 729.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[(1R,2R)-2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-1-(4-hydroxy-3,5-dimethoxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 2.2 |
| Molecular Formula | C28H38O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GVXNZPLKTNIODT-GFMHHQDNSA-N |
| Fcsp3 | 0.5 |
| Logs | -3.939 |
| Rotatable Bond Count | 13.0 |
| Logd | 1.869 |
| Compound Name | (2R,3R,4S,5S,6R)-2-[(1R,2R)-2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-1-(4-hydroxy-3,5-dimethoxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 566.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 566.236 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 566.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.090320000000002 |
| Inchi | InChI=1S/C28H38O12/c1-7-8-15-9-19(36-5)27(20(10-15)37-6)38-14(2)26(16-11-17(34-3)22(30)18(12-16)35-4)40-28-25(33)24(32)23(31)21(13-29)39-28/h7,9-12,14,21,23-26,28-33H,1,8,13H2,2-6H3/t14-,21-,23-,24+,25-,26+,28+/m1/s1 |
| Smiles | C[C@H]([C@@H](C1=CC(=C(C(=C1)OC)O)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC3=C(C=C(C=C3OC)CC=C)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ipomoea Nil (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ipomoea Purpurea (Plant) Rel Props:Source_db:cmaup_ingredients