5-[(Z)-2-[(2R,3S)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]ethenyl]benzene-1,3-diol
PubChem CID: 101093543
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| Topological Polar Surface Area | 110.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 670.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 5-[(Z)-2-[(2R,3S)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]ethenyl]benzene-1,3-diol |
| Prediction Hob | 0.0 |
| Xlogp | 5.4 |
| Molecular Formula | C28H22O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LILPTCHQLRKZNG-NIQMLSLISA-N |
| Fcsp3 | 0.0714285714285714 |
| Logs | -4.107 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.728 |
| Compound Name | 5-[(Z)-2-[(2R,3S)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]ethenyl]benzene-1,3-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 454.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 454.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 454.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.318116541176471 |
| Inchi | InChI=1S/C28H22O6/c29-20-6-4-18(5-7-20)28-27(19-12-23(32)15-24(33)13-19)25-11-16(3-8-26(25)34-28)1-2-17-9-21(30)14-22(31)10-17/h1-15,27-33H/b2-1-/t27-,28-/m0/s1 |
| Smiles | C1=CC(=CC=C1[C@H]2[C@H](C3=C(O2)C=CC(=C3)/C=C\C4=CC(=CC(=C4)O)O)C5=CC(=CC(=C5)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rheum Maximowiczii (Plant) Rel Props:Source_db:cmaup_ingredients