Summary

IMPPAT Phytochemical identifier: IMPHY003142

Phytochemical name: 3,4,5-Tribenzoyloxypentyl benzoate

Synonymous chemical names:
2-deoxyribitol

External chemical identifiers:
CID:250877

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Chemical structure information

SMILES:
O=C(c1ccccc1)OC(C(OC(=O)c1ccccc1)COC(=O)c1ccccc1)CCOC(=O)c1ccccc1

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

InChIKey:
QKKOZFXAIQHNNV-UHFFFAOYSA-N

DeepSMILES:
O=Ccccccc6))))))OCCOC=O)cccccc6))))))))COC=O)cccccc6))))))))))CCOC=O)cccccc6

Functional groups:
cC(=O)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OCCC(OC(=O)c1ccccc1)C(COC(=O)c1ccccc1)OC(=O)c1ccccc1)c1ccccc1

Scaffold Graph/Node level:
OC(OCCC(OC(O)C1CCCCC1)C(COC(O)C1CCCCC1)OC(O)C1CCCCC1)C1CCCCC1

Scaffold Graph level:
CC(CCCC(CC(C)C1CCCCC1)C(CCC(C)C1CCCCC1)CC(C)C1CCCCC1)C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic acids and derivatives

ClassyFire Class: Carboxylic acids and derivatives

ClassyFire Subclass: Tetracarboxylic acids and derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenolic acids (C6-C1)

NP Classifier Class: Simple phenolic acids

NP-Likeness score: 0.09

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Chemical structure download