5,9-Dihydroxy-8,8-dimethyl-6-(2-methylbutanoyl)-4-phenyl-9,10-dihydropyrano[2,3-h]chromen-2-one
PubChem CID: 10993540
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| Topological Polar Surface Area | 93.1 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 736.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,9-dihydroxy-8,8-dimethyl-6-(2-methylbutanoyl)-4-phenyl-9,10-dihydropyrano[2,3-h]chromen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.4 |
| Molecular Formula | C25H26O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ULCACFIDJDAIOB-UHFFFAOYSA-N |
| Fcsp3 | 0.36 |
| Logs | -3.699 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.383 |
| Compound Name | 5,9-Dihydroxy-8,8-dimethyl-6-(2-methylbutanoyl)-4-phenyl-9,10-dihydropyrano[2,3-h]chromen-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 422.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 422.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 422.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.895692883870968 |
| Inchi | InChI=1S/C25H26O6/c1-5-13(2)21(28)20-22(29)19-15(14-9-7-6-8-10-14)12-18(27)30-23(19)16-11-17(26)25(3,4)31-24(16)20/h6-10,12-13,17,26,29H,5,11H2,1-4H3 |
| Smiles | CCC(C)C(=O)C1=C2C(=C3C(=C1O)C(=CC(=O)O3)C4=CC=CC=C4)CC(C(O2)(C)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Calophyllum Dispar (Plant) Rel Props:Source_db:cmaup_ingredients