[2-[4-(Acetyloxymethyl)-2-hydroxyphenyl]-2-hydroxypropyl] 2-methylpropanoate
PubChem CID: 10957861
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| Topological Polar Surface Area | 93.1 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 394.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [2-[4-(acetyloxymethyl)-2-hydroxyphenyl]-2-hydroxypropyl] 2-methylpropanoate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Is Pains | False |
| Molecular Formula | C16H22O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JTMPYXWQKWKIRR-UHFFFAOYSA-N |
| Fcsp3 | 0.5 |
| Rotatable Bond Count | 8.0 |
| Compound Name | [2-[4-(Acetyloxymethyl)-2-hydroxyphenyl]-2-hydroxypropyl] 2-methylpropanoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 310.142 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 310.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 310.34 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.748363381818182 |
| Inchi | InChI=1S/C16H22O6/c1-10(2)15(19)22-9-16(4,20)13-6-5-12(7-14(13)18)8-21-11(3)17/h5-7,10,18,20H,8-9H2,1-4H3 |
| Smiles | CC(C)C(=O)OCC(C)(C1=C(C=C(C=C1)COC(=O)C)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eupatorium Fortunei (Plant) Rel Props:Source_db:cmaup_ingredients