CID 12300170
PubChem CID: 12300170
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 17243-98-0, 3-(5-hydroxy-2,2,7,8-tetramethyl-6-oxo-7,8-dihydropyrano[3,2-g]chromen-10-yl)octanoic acid, 7,8-Dihydro-5-hydroxy-2,2,7,8-tetramethyl-6-oxo-beta-pentyl-2H,6H-benzo[1,2-b:5,4-b/']dipyran-10-propio |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 93.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC2CC3CCCCC3CC12 |
| Deep Smiles | CCCCCCccOCC)C)C=Cc6ccc%10OCC)CC6=O))C))))))O)))))))))CC=O)O |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Benzopyrans |
| Scaffold Graph Node Level | OC1CCOC2CC3OCCCC3CC12 |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 671.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-(5-hydroxy-2,2,7,8-tetramethyl-6-oxo-7,8-dihydropyrano[3,2-g]chromen-10-yl)octanoic acid |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 5.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C24H32O6 |
| Scaffold Graph Node Bond Level | O=C1CCOc2cc3c(cc21)C=CCO3 |
| Inchi Key | ZZCZMGFDYJQMIS-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | blancoic acid |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)O, cC(C)=O, cC=CC, cO, cOC |
| Compound Name | CID 12300170 |
| Exact Mass | 416.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 416.22 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 416.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C24H32O6/c1-6-7-8-9-15(12-17(25)26)18-22-16(10-11-24(4,5)30-22)21(28)19-20(27)13(2)14(3)29-23(18)19/h10-11,13-15,28H,6-9,12H2,1-5H3,(H,25,26) |
| Smiles | CCCCCC(CC(=O)O)C1=C2C(=C(C3=C1OC(C(C3=O)C)C)O)C=CC(O2)(C)C |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Calophyllum Polyanthum (Plant) Rel Props:Reference:ISBN:9788172360481