(R,Z)-3-Hydroxy-3-methyl-1-((7-oxo-7H-furo[3,2-g]chromen-4-yl)oxy)butan-2-yl 2-methylbut-2-enoate
PubChem CID: 51900595
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| Compound Synonyms | (R,Z)-3-Hydroxy-3-methyl-1-((7-oxo-7H-furo[3,2-g]chromen-4-yl)oxy)butan-2-yl 2-methylbut-2-enoate |
|---|---|
| Topological Polar Surface Area | 95.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 666.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(2S)-3-hydroxy-3-methyl-1-(7-oxofuro[3,2-g]chromen-4-yl)oxybutan-2-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.4 |
| Molecular Formula | C21H22O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WXULKGXQMWVWMP-AVHYGJPMSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -3.781 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.425 |
| Compound Name | (R,Z)-3-Hydroxy-3-methyl-1-((7-oxo-7H-furo[3,2-g]chromen-4-yl)oxy)butan-2-yl 2-methylbut-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 386.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 386.137 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 386.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.175651428571429 |
| Inchi | InChI=1S/C21H22O7/c1-5-12(2)20(23)28-17(21(3,4)24)11-26-19-13-6-7-18(22)27-16(13)10-15-14(19)8-9-25-15/h5-10,17,24H,11H2,1-4H3/b12-5-/t17-/m0/s1 |
| Smiles | C/C=C(/C)\C(=O)O[C@@H](COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)C(C)(C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rhus Typhina (Plant) Rel Props:Source_db:cmaup_ingredients