(9-Hydroxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl) acetate
PubChem CID: 5320813
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| Compound Synonyms | NCGC00385763-01!(9-hydroxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl) acetate |
|---|---|
| Topological Polar Surface Area | 82.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 511.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (9-hydroxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl) acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Molecular Formula | C16H16O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IPUBQCBQSUVXEV-UHFFFAOYSA-N |
| Fcsp3 | 0.375 |
| Logs | -3.556 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.641 |
| Compound Name | (9-Hydroxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl) acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 304.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 304.095 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 304.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.7357112363636364 |
| Inchi | InChI=1S/C16H16O6/c1-8(17)20-14-12-10(22-16(2,3)15(14)19)6-4-9-5-7-11(18)21-13(9)12/h4-7,14-15,19H,1-3H3 |
| Smiles | CC(=O)OC1C(C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Nardostachys Jatamansi (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Peucedanum Praeruptorum (Plant) Rel Props:Source_db:cmaup_ingredients