Perforatic Acid
PubChem CID: 125232
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| Compound Synonyms | Perforatic acid, 94736-67-1, 5-methoxy-8,8-dimethyl-4-oxopyrano[2,3-h]chromene-2-carboxylic acid, 5-methoxy-8,8-dimethyl-4-oxo-4H,8H-benzo(1,2-b:3,4-b)dipyran-2-carboxylic acid, 4H,8H-Benzo(1,2-b:3,4-b')dipyran-2-carboxylic acid, 5-methoxy-8,8-dimethyl-4-oxo-, 5-Methoxy-8,8-dimethyl-4-oxo-4H,8H-benzo(1,2-b:3,4-b')dipyran-2-carboxylic acid, Perforatate, 5-methoxy-8,8-dimethyl-4-oxopyrano(2,3-h)chromene-2-carboxylic acid, 5-Methoxy-8,8-dimethyl-4-oxo-4H,8H-benzo[1,2-b:3,4-b']dipyran-2-carboxylic acid, CHEMBL2164949, DTXSID70915334 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 82.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCC2C1CCC1CCCCC12 |
| Np Classifier Class | Chromones |
| Deep Smiles | COcccOCC)C)C=Cc6cc%10c=O)cco6)C=O)O |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Benzopyrans |
| Scaffold Graph Node Level | OC1CCOC2C1CCC1OCCCC12 |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 561.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-methoxy-8,8-dimethyl-4-oxopyrano[2,3-h]chromene-2-carboxylic acid |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H14O6 |
| Scaffold Graph Node Bond Level | O=c1ccoc2c3c(ccc12)OCC=C3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CYENPHRRKQQAOP-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.25 |
| Logs | -3.388 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.903 |
| Synonyms | perforatic acid |
| Esol Class | Soluble |
| Functional Groups | c=O, cC(=O)O, cC=CC, cOC, coc |
| Compound Name | Perforatic Acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 302.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 302.079 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 302.28 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.5863120363636365 |
| Inchi | InChI=1S/C16H14O6/c1-16(2)5-4-8-10(22-16)7-11(20-3)13-9(17)6-12(15(18)19)21-14(8)13/h4-7H,1-3H3,(H,18,19) |
| Smiles | CC1(C=CC2=C3C(=C(C=C2O1)OC)C(=O)C=C(O3)C(=O)O)C |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Chromanes |
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