Tetraacetylbrazilin
PubChem CID: 192761
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| Compound Synonyms | Tetraacetylbrazilin, 2241-61-4, Brazilin tetraacetate, DTXSID60945064, QTWIUPRYNALMAA-UHFFFAOYSA-N, 6a,9,10-Tris(acetyloxy)-6,6a,7,11b-tetrahydroindeno[2,1-c]chromen-3-yl acetate #, 7,11b-Dihydrobenzo[b]indeno[1,2-d]pyran-3,6a,9,10(6H)-tetrayl tetraacetate, Benz(b)indeno(2,1-d)pyran-3,6a,9,10(6H)-tetrol, 7,10b-dihydro-, tetraacetate, cis- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 114.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC2C(C1)CCC1CC3CCCCC3C12 |
| Deep Smiles | CC=O)Occcccc6)OCCC6cccOC=O)C)))ccc6C9)))OC=O)C))))))))OC=O)C |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Scaffold Graph Node Level | C1CCC2C(C1)CC1COC3CCCCC3C12 |
| Classyfire Subclass | Tetracarboxylic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 810.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (6a,9,10-triacetyloxy-7,11b-dihydro-6H-indeno[2,1-c]chromen-3-yl) acetate |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 2.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C24H22O9 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CC1COc3ccccc3C21 |
| Inchi Key | QTWIUPRYNALMAA-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | tetraacetylbrazilin |
| Esol Class | Soluble |
| Functional Groups | COC(C)=O, cOC, cOC(C)=O |
| Compound Name | Tetraacetylbrazilin |
| Exact Mass | 454.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 454.126 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 454.4 |
| 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/C24H22O9/c1-12(25)30-17-5-6-18-20(8-17)29-11-24(33-15(4)28)10-16-7-21(31-13(2)26)22(32-14(3)27)9-19(16)23(18)24/h5-9,23H,10-11H2,1-4H3 |
| Smiles | CC(=O)OC1=CC2=C(C=C1)C3C4=CC(=C(C=C4CC3(CO2)OC(=O)C)OC(=O)C)OC(=O)C |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Caesalpinia Sappan (Plant) Rel Props:Source_db:npass_chem_all