(4S,5Z)-4-[(E,1S)-1-hydroxybut-2-enyl]-1,4-dihydro-2,3-benzodioxocin-10-ol
PubChem CID: 163189283
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| Topological Polar Surface Area | 58.9 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 313.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (4S,5Z)-4-[(E,1S)-1-hydroxybut-2-enyl]-1,4-dihydro-2,3-benzodioxocin-10-ol |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C14H16O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FEBWDEBUAVAUDH-ZPIQJHQDSA-N |
| Fcsp3 | 0.2857142857142857 |
| Logs | -2.327 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.265 |
| Compound Name | (4S,5Z)-4-[(E,1S)-1-hydroxybut-2-enyl]-1,4-dihydro-2,3-benzodioxocin-10-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 248.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 248.105 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 248.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -2.6846902666666663 |
| Inchi | InChI=1S/C14H16O4/c1-2-4-13(16)14-8-7-10-5-3-6-12(15)11(10)9-17-18-14/h2-8,13-16H,9H2,1H3/b4-2+,8-7-/t13-,14-/m0/s1 |
| Smiles | C/C=C/[C@@H]([C@@H]1/C=C\C2=C(COO1)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