(3E)-6-hydroxy-3-[(4-hydroxyphenyl)-methoxymethylidene]-7-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1-benzofuran-2-one
PubChem CID: 101731474
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| Topological Polar Surface Area | 166.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 718.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (3E)-6-hydroxy-3-[(4-hydroxyphenyl)-methoxymethylidene]-7-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1-benzofuran-2-one |
| Prediction Hob | 0.0 |
| Xlogp | 0.1 |
| Molecular Formula | C22H22O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NDNUHGSNQYVEIK-SKGLXFDWSA-N |
| Fcsp3 | 0.3181818181818182 |
| Logs | -2.2 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.524 |
| Compound Name | (3E)-6-hydroxy-3-[(4-hydroxyphenyl)-methoxymethylidene]-7-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1-benzofuran-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 446.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 446.121 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 446.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.6590296 |
| Inchi | InChI=1S/C22H22O10/c1-30-19(9-2-4-10(24)5-3-9)14-11-6-7-12(25)15(20(11)32-22(14)29)21-18(28)17(27)16(26)13(8-23)31-21/h2-7,13,16-18,21,23-28H,8H2,1H3/b19-14+/t13-,16-,17+,18-,21+/m1/s1 |
| Smiles | CO/C(=C/1\C2=C(C(=C(C=C2)O)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC1=O)/C4=CC=C(C=C4)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pterocarpus Marsupium (Plant) Rel Props:Source_db:cmaup_ingredients