(2S)-2-(hydroxymethyl)-5-(2-hydroxy-5-prop-2-enylphenyl)-2,3-dihydro-1-benzofuran-3-ol
PubChem CID: 5319206
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| Topological Polar Surface Area | 69.9 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 385.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-2-(hydroxymethyl)-5-(2-hydroxy-5-prop-2-enylphenyl)-2,3-dihydro-1-benzofuran-3-ol |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Is Pains | False |
| Molecular Formula | C18H18O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BDPOAFGMWRJXAL-ZENAZSQFSA-N |
| Fcsp3 | 0.2222222222222222 |
| Rotatable Bond Count | 4.0 |
| Compound Name | (2S)-2-(hydroxymethyl)-5-(2-hydroxy-5-prop-2-enylphenyl)-2,3-dihydro-1-benzofuran-3-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 298.121 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 298.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 298.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7760319636363637 |
| Inchi | InChI=1S/C18H18O4/c1-2-3-11-4-6-15(20)13(8-11)12-5-7-16-14(9-12)18(21)17(10-19)22-16/h2,4-9,17-21H,1,3,10H2/t17-,18?/m0/s1 |
| Smiles | C=CCC1=CC(=C(C=C1)O)C2=CC3=C(C=C2)O[C@H](C3O)CO |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Magnolia Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients