3,4,5-Tribenzoyloxypentyl benzoate
PubChem CID: 250877
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| Compound Synonyms | 20072-98-4, 1,2,3,5-Tetra-O-benzoyl-4-deoxypentitol, 3,4,5-tribenzoyloxypentyl benzoate, 2-Deoxyribitol, NSC70853, DTXSID60942098, QKKOZFXAIQHNNV-UHFFFAOYSA-N, NSC-70853, AKOS024434881, 1,2,3,5-Tetra-O-benzoyl-4-deoxypentitol # |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 105.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCCC(CC(C)C1CCCCC1)C(CCC(C)C1CCCCC1)CC(C)C1CCCCC1)C1CCCCC1 |
| Np Classifier Class | Simple phenolic acids |
| Deep Smiles | O=Ccccccc6))))))OCCOC=O)cccccc6))))))))COC=O)cccccc6))))))))))CCOC=O)cccccc6 |
| Heavy Atom Count | 41.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Scaffold Graph Node Level | OC(OCCC(OC(O)C1CCCCC1)C(COC(O)C1CCCCC1)OC(O)C1CCCCC1)C1CCCCC1 |
| Classyfire Subclass | Tetracarboxylic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 832.0 |
| Database Name | hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,4,5-tribenzoyloxypentyl benzoate |
| Class | Carboxylic acids and derivatives |
| Veber Rule | False |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 6.9 |
| Superclass | Organic acids and derivatives |
| Subclass | Tetracarboxylic acids and derivatives |
| Gsk 4 400 Rule | False |
| Molecular Formula | C33H28O8 |
| Scaffold Graph Node Bond Level | O=C(OCCC(OC(=O)c1ccccc1)C(COC(=O)c1ccccc1)OC(=O)c1ccccc1)c1ccccc1 |
| Inchi Key | QKKOZFXAIQHNNV-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 16.0 |
| Synonyms | 3,4,5-Tribenzoyloxypentyl benzoic acid, 2-deoxyribitol |
| Esol Class | Poorly soluble |
| Functional Groups | cC(=O)OC |
| Compound Name | 3,4,5-Tribenzoyloxypentyl benzoate |
| Kingdom | Organic compounds |
| Exact Mass | 552.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 552.178 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 552.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C33H28O8/c34-30(24-13-5-1-6-14-24)38-22-21-28(40-32(36)26-17-9-3-10-18-26)29(41-33(37)27-19-11-4-12-20-27)23-39-31(35)25-15-7-2-8-16-25/h1-20,28-29H,21-23H2 |
| Smiles | C1=CC=C(C=C1)C(=O)OCCC(C(COC(=O)C2=CC=CC=C2)OC(=O)C3=CC=CC=C3)OC(=O)C4=CC=CC=C4 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Tetracarboxylic acids and derivatives |
| Np Classifier Superclass | Phenolic acids (C6-C1) |
- 1. Outgoing r'ship
FOUND_INto/from Dioscorea Alata (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788172362300