[(9R,10S)-10-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] (Z)-2-methylbut-2-enoate
PubChem CID: 38347601
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| Compound Synonyms | Praeruptorin A, 73069-25-7, (-)-Praeruptorin A, DL-Praeruptorin A, [(9R,10S)-10-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] (Z)-2-methylbut-2-enoate, (+/-)-Praeruptorin A, (-)-pareruptorin-A, CHEMBL3577347, s9315, CCG-268477, FP42769 |
|---|---|
| Prediction Swissadme | 1.0 |
| Topological Polar Surface Area | 88.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Inchi Key | XGPBRZDOJDLKOT-CIRUDOSSSA-N |
| Fcsp3 | 0.3809523809523809 |
| Rotatable Bond Count | 5.0 |
| Heavy Atom Count | 28.0 |
| Compound Name | [(9R,10S)-10-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 386.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 386.137 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 720.0 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 386.4 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(9R,10S)-10-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] (Z)-2-methylbut-2-enoate |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Prediction Hob | 1.0 |
| Esol | -3.0897657142857153 |
| Inchi | InChI=1S/C21H22O7/c1-6-11(2)20(24)27-19-18(25-12(3)22)16-14(28-21(19,4)5)9-7-13-8-10-15(23)26-17(13)16/h6-10,18-19H,1-5H3/b11-6-/t18-,19+/m0/s1 |
| Smiles | C/C=C(/C)\C(=O)O[C@@H]1[C@H](C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)C |
| Xlogp | 3.1 |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C21H22O7 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Decursiva (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Peucedanum Praeruptorum (Plant) Rel Props:Source_db:cmaup_ingredients