(3S,4R)-3-[(1E,3E)-penta-1,3-dienyl]-3,4-dihydro-1H-isochromene-4,8-diol
PubChem CID: 163187739
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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 | 298.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3S,4R)-3-[(1E,3E)-penta-1,3-dienyl]-3,4-dihydro-1H-isochromene-4,8-diol |
| Prediction Hob | 1.0 |
| Xlogp | 1.7 |
| Molecular Formula | C14H16O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CYLYMTRKWBRVFY-YEBSBPBLSA-N |
| Fcsp3 | 0.2857142857142857 |
| Logs | -2.985 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.14 |
| Compound Name | (3S,4R)-3-[(1E,3E)-penta-1,3-dienyl]-3,4-dihydro-1H-isochromene-4,8-diol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 232.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 232.11 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 232.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -2.474006270588235 |
| Inchi | InChI=1S/C14H16O3/c1-2-3-4-8-13-14(16)10-6-5-7-12(15)11(10)9-17-13/h2-8,13-16H,9H2,1H3/b3-2+,8-4+/t13-,14+/m0/s1 |
| Smiles | C/C=C/C=C/[C@H]1[C@@H](C2=C(CO1)C(=CC=C2)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Viola Philippica (Plant) Rel Props:Source_db:cmaup_ingredients