tribenzyl 4-hydroxy-5-oxocyclopenta-1,3-diene-1,2,3-tricarboxylate

C29H22O8 — CID 54715909

IUPACtribenzyl 4-hydroxy-5-oxocyclopenta-1,3-diene-1,2,3-tricarboxylate
SMILESO=C(OCc1ccccc1)C1=C(O)C(=O)C(C(=O)OCc2ccccc2)=C1C(=O)OCc1ccccc1
InChIInChI=1S/C29H22O8/c30-25-23(28(33)36-17-20-12-6-2-7-13-20)22(27(32)35-16-19-10-4-1-5-11-19)24(26(25)31)29(34)37-18-21-14-8-3-9-15-21/h1-15H,16-18H2,(H,30,31)
InChIKeyXNLBACTZPPVZRB-UHFFFAOYSA-N
MW498.49 g/mol
LogP3.91
Rot. Bonds9

About tribenzyl 4-hydroxy-5-oxocyclopenta-1,3-diene-1,2,3-tricarboxylate

tribenzyl 4-hydroxy-5-oxocyclopenta-1,3-diene-1,2,3-tricarboxylate (PubChem CID 54715909) has the molecular formula C29H22O8 and a molecular weight of 498.49 g/mol. Its IUPAC name is tribenzyl 4-hydroxy-5-oxocyclopenta-1,3-diene-1,2,3-tricarboxylate.

Molecular Properties

Compound Nametribenzyl 4-hydroxy-5-oxocyclopenta-1,3-diene-1,2,3-tricarboxylate
PubChem CID54715909
Molecular FormulaC29H22O8
Molecular Weight498.49 g/mol
Exact Mass498.13
IUPAC Nametribenzyl 4-hydroxy-5-oxocyclopenta-1,3-diene-1,2,3-tricarboxylate
SMILESO=C(OCc1ccccc1)C1=C(O)C(=O)C(C(=O)OCc2ccccc2)=C1C(=O)OCc1ccccc1
InChIInChI=1S/C29H22O8/c30-25-23(28(33)36-17-20-12-6-2-7-13-20)22(27(32)35-16-19-10-4-1-5-11-19)24(26(25)31)29(34)37-18-21-14-8-3-9-15-21/h1-15H,16-18H2,(H,30,31)
InChIKeyXNLBACTZPPVZRB-UHFFFAOYSA-N
XLogP3.91
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.49
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tribenzyl 4-hydroxy-5-oxocyclopenta-1,3-diene-1,2,3-tricarboxylate?
The IUPAC name of tribenzyl 4-hydroxy-5-oxocyclopenta-1,3-diene-1,2,3-tricarboxylate (CID 54715909) is tribenzyl 4-hydroxy-5-oxocyclopenta-1,3-diene-1,2,3-tricarboxylate.
What is the SMILES notation for tribenzyl 4-hydroxy-5-oxocyclopenta-1,3-diene-1,2,3-tricarboxylate?
The canonical SMILES for tribenzyl 4-hydroxy-5-oxocyclopenta-1,3-diene-1,2,3-tricarboxylate is O=C(OCc1ccccc1)C1=C(O)C(=O)C(C(=O)OCc2ccccc2)=C1C(=O)OCc1ccccc1.
What is the InChIKey of tribenzyl 4-hydroxy-5-oxocyclopenta-1,3-diene-1,2,3-tricarboxylate?
The InChIKey is XNLBACTZPPVZRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22O8/c30-25-23(28(33)36-17-20-12-6-2-7-13-20)22(27(32)35-16-19-10-4-1-5-11-19)24(26(25)31)29(34)37-18-21-14-8-3-9-15-21/h1-15H,16-18H2,(H,30,31).
What are the key properties of tribenzyl 4-hydroxy-5-oxocyclopenta-1,3-diene-1,2,3-tricarboxylate?
tribenzyl 4-hydroxy-5-oxocyclopenta-1,3-diene-1,2,3-tricarboxylate has a molecular weight of 498.49 g/mol, XLogP of 3.91, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tribenzyl 4-hydroxy-5-oxocyclopenta-1,3-diene-1,2,3-tricarboxylate is sourced from PubChem (CID 54715909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).