[(2R)-2,3-dihydroxypropyl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
PubChem CID: 163077498
Connections displayed (default: 10).
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| Topological Polar Surface Area | 96.2 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 304.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(2R)-2,3-dihydroxypropyl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 0.5 |
| Molecular Formula | C13H16O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QXRAHTFDPBQKIM-SNVBAGLBSA-N |
| Fcsp3 | 0.3076923076923077 |
| Logs | -1.353 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.56 |
| Compound Name | [(2R)-2,3-dihydroxypropyl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 268.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 268.095 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 268.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.6088272105263153 |
| Inchi | InChI=1S/C13H16O6/c1-18-12-6-9(2-4-11(12)16)3-5-13(17)19-8-10(15)7-14/h2-6,10,14-16H,7-8H2,1H3/t10-/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)C=CC(=O)OC[C@@H](CO)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Araucaria Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cussonia Bancoensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Nicotiana Rustica (Plant) Rel Props:Source_db:cmaup_ingredients