(8,8-dimethyl-2,10-dioxo-9H-pyrano[2,3-f]chromen-9-yl) (E)-2-methylbut-2-enoate
PubChem CID: 5320814
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| Compound Synonyms | Qianhucoumarin E, SCHEMBL17359112, 156041-02-0, (8,8-dimethyl-2,10-dioxo-9H-pyrano[2,3-f]chromen-9-yl) (E)-2-methylbut-2-enoate |
|---|---|
| Topological Polar Surface Area | 78.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 659.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (8,8-dimethyl-2,10-dioxo-9H-pyrano[2,3-f]chromen-9-yl) (E)-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.2 |
| Molecular Formula | C19H18O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PGOMXBOHQUBUMI-BJMVGYQFSA-N |
| Fcsp3 | 0.3157894736842105 |
| Logs | -4.491 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.999 |
| Compound Name | (8,8-dimethyl-2,10-dioxo-9H-pyrano[2,3-f]chromen-9-yl) (E)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 342.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 342.11 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 342.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.0118514000000007 |
| Inchi | InChI=1S/C19H18O6/c1-5-10(2)18(22)24-17-15(21)14-12(25-19(17,3)4)8-6-11-7-9-13(20)23-16(11)14/h5-9,17H,1-4H3/b10-5+ |
| Smiles | C/C=C(\C)/C(=O)OC1C(=O)C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Peucedanum Praeruptorum (Plant) Rel Props:Source_db:cmaup_ingredients