(E)-3-[(2R,3S)-2-(3,4-dimethoxyphenyl)-7-hydroxy-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid
PubChem CID: 71539184
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| Topological Polar Surface Area | 105.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 536.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (E)-3-[(2R,3S)-2-(3,4-dimethoxyphenyl)-7-hydroxy-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Molecular Formula | C20H20O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KPVRDBJJSXNPDY-WARYXCEBSA-N |
| Fcsp3 | 0.25 |
| Logs | -4.247 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.884 |
| Compound Name | (E)-3-[(2R,3S)-2-(3,4-dimethoxyphenyl)-7-hydroxy-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 372.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 372.121 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 372.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.40460148888889 |
| Inchi | InChI=1S/C20H20O7/c1-25-16-5-4-12(9-17(16)26-2)19-14(10-21)13-7-11(3-6-18(23)24)8-15(22)20(13)27-19/h3-9,14,19,21-22H,10H2,1-2H3,(H,23,24)/b6-3+/t14-,19+/m1/s1 |
| Smiles | COC1=C(C=C(C=C1)[C@H]2[C@@H](C3=C(O2)C(=CC(=C3)/C=C/C(=O)O)O)CO)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tabebuia Avellanedae (Plant) Rel Props:Source_db:cmaup_ingredients