Calanone
PubChem CID: 5352087
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| Compound Synonyms | Calanone, NSC692941, 6-benzoyl-5-hydroxy-2,2-dimethyl-10-phenylpyrano[2,3-f]chromen-8-one, 6-benzoyl-5-hydroxy-2,2-dimethyl-10-phenylpyrano(2,3-f)chromen-8-one, CHEMBL518283, NSC-692941, 158081-95-9, 6-benzoyl-5-hydroxy-2,2-dimethyl-10-phenyl-pyrano[2,3-f]chromen-8-one, 6-benzoyl-5-hydroxy-2,2-dimethyl-10-phenyl-2h,8h-benzo[1,2-b:3,4-b']dipyran-8-one |
|---|---|
| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 799.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-benzoyl-5-hydroxy-2,2-dimethyl-10-phenylpyrano[2,3-f]chromen-8-one |
| Prediction Hob | 1.0 |
| Xlogp | 5.5 |
| Molecular Formula | C27H20O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YIMMSKZEXWJKNU-UHFFFAOYSA-N |
| Fcsp3 | 0.1111111111111111 |
| Logs | -4.149 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.234 |
| Compound Name | Calanone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 424.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 424.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 424.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.8378524 |
| Inchi | InChI=1S/C27H20O5/c1-27(2)14-13-18-24(30)22(23(29)17-11-7-4-8-12-17)26-21(25(18)32-27)19(15-20(28)31-26)16-9-5-3-6-10-16/h3-15,30H,1-2H3 |
| Smiles | CC1(C=CC2=C(C(=C3C(=C2O1)C(=CC(=O)O3)C4=CC=CC=C4)C(=O)C5=CC=CC=C5)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Calophyllum Brasiliense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all