(E,2R,3S)-1-[(1R)-1,3-dihydro-2-benzofuran-1-yl]hex-4-ene-2,3-diol
PubChem CID: 163014284
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| Topological Polar Surface Area | 49.7 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 264.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (E,2R,3S)-1-[(1R)-1,3-dihydro-2-benzofuran-1-yl]hex-4-ene-2,3-diol |
| Prediction Hob | 1.0 |
| Xlogp | 1.1 |
| Molecular Formula | C14H18O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VVDFJJZWKCQBJC-AIVBWKQFSA-N |
| Fcsp3 | 0.4285714285714285 |
| Logs | -1.943 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.745 |
| Compound Name | (E,2R,3S)-1-[(1R)-1,3-dihydro-2-benzofuran-1-yl]hex-4-ene-2,3-diol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 234.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 234.126 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 234.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.008005470588235 |
| Inchi | InChI=1S/C14H18O3/c1-2-5-12(15)13(16)8-14-11-7-4-3-6-10(11)9-17-14/h2-7,12-16H,8-9H2,1H3/b5-2+/t12-,13+,14+/m0/s1 |
| Smiles | C/C=C/[C@@H]([C@@H](C[C@@H]1C2=CC=CC=C2CO1)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Viola Philippica (Plant) Rel Props:Source_db:cmaup_ingredients