(E)-3-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enal
PubChem CID: 127025227
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| Compound Synonyms | CHEMBL3759382 |
|---|---|
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 437.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (E)-3-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enal |
| Prediction Hob | 1.0 |
| Xlogp | 1.7 |
| Molecular Formula | C18H16O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JDDFIFHTRGAVTR-VXPQZELDSA-N |
| Fcsp3 | 0.1666666666666666 |
| Logs | -3.857 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.084 |
| Compound Name | (E)-3-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enal |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 312.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 312.1 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 312.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.9946771565217394 |
| Inchi | InChI=1S/C18H16O5/c19-7-1-2-11-3-6-17-13(8-11)14(10-20)18(23-17)12-4-5-15(21)16(22)9-12/h1-9,14,18,20-22H,10H2/b2-1+/t14-,18+/m1/s1 |
| Smiles | C1=CC2=C(C=C1/C=C/C=O)[C@H]([C@@H](O2)C3=CC(=C(C=C3)O)O)CO |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Phytolacca Americana (Plant) Rel Props:Source_db:cmaup_ingredients