10,11,16,16-Tetramethyl-6-propyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1,5,7,13,17-pentaene-4,12-dione
PubChem CID: 5321974
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 61.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C(C1)C1CCCCC1C1C(C)CCCC21 |
| Np Classifier Class | Pyranocoumarins, Simple coumarins |
| Deep Smiles | CCCccc=O)occ6cOCC)CC=O)c6cc%10C=CCO6)C)C))))))))C |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Coumarins and derivatives |
| Scaffold Graph Node Level | OC1CCC2C(O1)C1CCCOC1C1C(O)CCOC21 |
| Classyfire Subclass | Pyranocoumarins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 705.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 10,11,16,16-tetramethyl-6-propyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1,5,7,13,17-pentaene-4,12-dione |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H24O5 |
| Scaffold Graph Node Bond Level | O=C1CCOc2c1c1c(c3oc(=O)ccc23)C=CCO1 |
| Inchi Key | QOFDITUHNAYYJC-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | tomentolide b |
| Esol Class | Moderately soluble |
| Functional Groups | c=O, cC(C)=O, cC=CC, cOC, coc |
| Compound Name | 10,11,16,16-Tetramethyl-6-propyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1,5,7,13,17-pentaene-4,12-dione |
| Exact Mass | 368.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 368.162 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 368.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C22H24O5/c1-6-7-13-10-15(23)26-19-14-8-9-22(4,5)27-20(14)17-18(24)11(2)12(3)25-21(17)16(13)19/h8-12H,6-7H2,1-5H3 |
| Smiles | CCCC1=CC(=O)OC2=C3C=CC(OC3=C4C(=O)C(C(OC4=C12)C)C)(C)C |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Coumarins |
- 1. Outgoing r'ship
FOUND_INto/from Calophyllum Polyanthum (Plant) Rel Props:Reference:ISBN:9788185042053