Oxypeucedanin hydrate acetonide
PubChem CID: 70697919
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| Compound Synonyms | oxypeucedanin hydrate acetonide, CHEBI:66843, Q27135477, 4-[(2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)methoxy]-7H-furo[3,2-g]chromen-7-one |
|---|---|
| Topological Polar Surface Area | 67.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 568.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-[(2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)methoxy]furo[3,2-g]chromen-7-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 3.2 |
| Is Pains | False |
| Molecular Formula | C19H20O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XIIINVJICGOJHC-UHFFFAOYSA-N |
| Fcsp3 | 0.4210526315789473 |
| Rotatable Bond Count | 3.0 |
| Compound Name | Oxypeucedanin hydrate acetonide |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 344.126 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 344.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 344.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0879506 |
| Inchi | InChI=1S/C19H20O6/c1-18(2)15(24-19(3,4)25-18)10-22-17-11-5-6-16(20)23-14(11)9-13-12(17)7-8-21-13/h5-9,15H,10H2,1-4H3 |
| Smiles | CC1(C(OC(O1)(C)C)COC2=C3C=CC(=O)OC3=CC4=C2C=CO4)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Dahurica (Plant) Rel Props:Source_db:cmaup_ingredients