5-hydroxy-2,2-dimethyl-6-[(E)-2-methylbut-2-enoyl]-10-phenyl-pyrano[2,3-f]chromen-8-one
PubChem CID: 6475630
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| Compound Synonyms | NSC692284, NSC-692284, 5-hydroxy-2,2-dimethyl-6-[(E)-2-methylbut-2-enoyl]-10-phenyl-pyrano[2,3-f]chromen-8-one |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Inchi Key | FJRAMOHKDFZZBL-LHHJGKSTSA-N |
| Fcsp3 | 0.2 |
| Rotatable Bond Count | 3.0 |
| Heavy Atom Count | 30.0 |
| Compound Name | 5-hydroxy-2,2-dimethyl-6-[(E)-2-methylbut-2-enoyl]-10-phenyl-pyrano[2,3-f]chromen-8-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 402.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 402.147 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 798.0 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 402.4 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-hydroxy-2,2-dimethyl-6-[(E)-2-methylbut-2-enoyl]-10-phenylpyrano[2,3-f]chromen-8-one |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Prediction Hob | 1.0 |
| Esol | -5.297531866666667 |
| Inchi | InChI=1S/C25H22O5/c1-5-14(2)21(27)20-22(28)16-11-12-25(3,4)30-23(16)19-17(13-18(26)29-24(19)20)15-9-7-6-8-10-15/h5-13,28H,1-4H3/b14-5+ |
| Smiles | C/C=C(\C)/C(=O)C1=C2C(=C3C(=C1O)C=CC(O3)(C)C)C(=CC(=O)O2)C4=CC=CC=C4 |
| Xlogp | 5.1 |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C25H22O5 |
- 1. Outgoing r'ship
FOUND_INto/from Calophyllum Inophyllum (Plant) Rel Props:Source_db:cmaup_ingredients