1,3-Benzenediol, 5-[(2R,3R)-5-[(1E)-2-(3,5-dihydroxyphenyl)ethenyl]-2,3-dihydro-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-3-benzofuranyl]-, rel-
PubChem CID: 10601899
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| Compound Synonyms | 291535-64-3, 1,3-Benzenediol, 5-[(2R,3R)-5-[(1E)-2-(3,5-dihydroxyphenyl)ethenyl]-2,3-dihydro-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-3-benzofuranyl]-, rel-, 1,3-Benzenediol, 5-((2R,3R)-5-((1E)-2-(3,5-dihydroxyphenyl)ethenyl)-2,3-dihydro-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-3-benzofuranyl)-, rel-, DTXSID801100924, HY-N8304, AKOS040762338, CS-0142901, rel-(2R,3R)-5-((E)-2-(3-(3,5-Dihydroxyphenyl)-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydrobenzofuran-5-yl)vinyl)benzene-1,3-diol |
|---|---|
| Topological Polar Surface Area | 129.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 772.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 5-[(E)-2-[(2S,3S)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]ethenyl]benzene-1,3-diol |
| Prediction Hob | 0.0 |
| Xlogp | 5.3 |
| Molecular Formula | C30H26O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JZRNLEJUOUYRLZ-ZEALOZJZSA-N |
| Fcsp3 | 0.1333333333333333 |
| Logs | -2.272 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.455 |
| Compound Name | 1,3-Benzenediol, 5-[(2R,3R)-5-[(1E)-2-(3,5-dihydroxyphenyl)ethenyl]-2,3-dihydro-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-3-benzofuranyl]-, rel- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 514.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 514.163 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 514.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.471954421052632 |
| Inchi | InChI=1S/C30H26O8/c1-36-26-13-18(5-6-25(26)35)29-28(19-11-22(33)15-23(34)12-19)24-9-17(10-27(37-2)30(24)38-29)4-3-16-7-20(31)14-21(32)8-16/h3-15,28-29,31-35H,1-2H3/b4-3+/t28-,29+/m0/s1 |
| Smiles | COC1=CC(=CC2=C1O[C@@H]([C@H]2C3=CC(=CC(=C3)O)O)C4=CC(=C(C=C4)O)OC)/C=C/C5=CC(=CC(=C5)O)O |
| Nring | 13.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gnetum Parvifolium (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Iris Domestica (Plant) Rel Props:Source_db:cmaup_ingredients