8,8-dimethyl-2-phenyl-2,3,9,10-tetrahydropyrano[2,3-h]chromen-4-one
CNP0480984.0 · C20H20O3 · View on COCONUT ↗
Identifiers
| Name | 8,8-dimethyl-2-phenyl-2,3,9,10-tetrahydropyrano[2,3-h]chromen-4-one |
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| IUPAC Name | 8,8-dimethyl-2-phenyl-2,3,9,10-tetrahydropyrano[2,3-f]chromen-4-one |
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| COCONUT ID | CNP0480984.0 |
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| InChIKey | XREUZKNLKNLCGZ-UHFFFAOYSA-N |
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| InChI | InChI=1S/C20H20O3/c1-20(2)11-10-15-17(23-20)9-8-14-16(21)12-18(22-19(14)15)13-6-4-3-5-7-13/h3-9,18H,10-12H2,1-2H3 |
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| SMILES | CC1(C)CCC2=C(C=CC3=C2OC(C2=CC=CC=C2)CC3=O)O1 |
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Properties
| Molecular Formula | C20H20O3 |
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| Molecular Weight | 308.38 |
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| Exact Mass | 308.14124 |
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| Log P (ALogP) | 4.50 |
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| TPSA | 35.53 |
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| H-Bond Donors / Acceptors | 0 / 3 |
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| Rotatable Bonds | 1 |
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| Lipinski's Rule of 5 Violations | 0 |
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| QED Drug-likeness | 0.78 |
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| NP-likeness | 1.46 |
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Classification
| NP Pathway | Shikimates and Phenylpropanoids |
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| NP Superclass | Flavonoids |
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| NP Class | Flavanones |
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| Chemical Superclass | Phenylpropanoids and polyketides |
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| Chemical Class | Flavonoids |
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| Chemical Subclass | Pyranoflavonoids |
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Reported in GR-MAPs Plants
Data from COCONUT (COlleCtion of Open Natural prodUcTs), released under CC0. Chandrasekhar V. et al. COCONUT 2.0: a comprehensive overhaul and curation of the collection of open natural products database. Nucleic Acids Research (2024), doi:10.1093/nar/gkae1063. COCONUT release 2026-10.
