tribenzyl 6-hydroxy-5-(oxiran-2-ylmethyl)benzene-1,2,4-tricarboxylate

C33H28O8 — CID 138514198

IUPACtribenzyl 6-hydroxy-5-(oxiran-2-ylmethyl)benzene-1,2,4-tricarboxylate
SMILESO=C(OCc1ccccc1)c1cc(C(=O)OCc2ccccc2)c(C(=O)OCc2ccccc2)c(O)c1CC1CO1
InChIInChI=1S/C33H28O8/c34-30-26(16-25-21-38-25)27(31(35)39-18-22-10-4-1-5-11-22)17-28(32(36)40-19-23-12-6-2-7-13-23)29(30)33(37)41-20-24-14-8-3-9-15-24/h1-15,17,25,34H,16,18-21H2
InChIKeyUONUOWDGZHFRTF-UHFFFAOYSA-N
MW552.58 g/mol
LogP5.40
Rot. Bonds11

About tribenzyl 6-hydroxy-5-(oxiran-2-ylmethyl)benzene-1,2,4-tricarboxylate

tribenzyl 6-hydroxy-5-(oxiran-2-ylmethyl)benzene-1,2,4-tricarboxylate (PubChem CID 138514198) has the molecular formula C33H28O8 and a molecular weight of 552.58 g/mol. Its IUPAC name is tribenzyl 6-hydroxy-5-(oxiran-2-ylmethyl)benzene-1,2,4-tricarboxylate.

Molecular Properties

Compound Nametribenzyl 6-hydroxy-5-(oxiran-2-ylmethyl)benzene-1,2,4-tricarboxylate
PubChem CID138514198
Molecular FormulaC33H28O8
Molecular Weight552.58 g/mol
Exact Mass552.18
IUPAC Nametribenzyl 6-hydroxy-5-(oxiran-2-ylmethyl)benzene-1,2,4-tricarboxylate
SMILESO=C(OCc1ccccc1)c1cc(C(=O)OCc2ccccc2)c(C(=O)OCc2ccccc2)c(O)c1CC1CO1
InChIInChI=1S/C33H28O8/c34-30-26(16-25-21-38-25)27(31(35)39-18-22-10-4-1-5-11-22)17-28(32(36)40-19-23-12-6-2-7-13-23)29(30)33(37)41-20-24-14-8-3-9-15-24/h1-15,17,25,34H,16,18-21H2
InChIKeyUONUOWDGZHFRTF-UHFFFAOYSA-N
XLogP5.40
TPSA111.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.58
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze tribenzyl 6-hydroxy-5-(oxiran-2-ylmethyl)benzene-1,2,4-tricarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tribenzyl 5-aminobenzene-1,2,3-tricarboxylate
CID 166736546
benzyl 3-(oxiran-2-ylmethoxy)-4-[2-(oxiran-2-ylmethoxy)-3-phenylmethoxycarbonylnaphthalen-1-yl]naphthalene-2-carboxylate
CID 134267147
benzyl oxiran-2-ylmethyl carbonate
CID 88672245
4-(oxiran-2-ylmethyl)-2-phenylmethoxyphenol
CID 57057624
5-hydroxy-2-phenylmethoxycarbonylbenzoic acid
CID 70424833
benzyl 2,5-bis[[4-[3-(oxiran-2-yl)propoxy]benzoyl]oxy]benzoate
CID 58309147
copper(1+);2-phenylmethoxycarbonylbenzoate
CID 158888431
benzyl 3,4,5-trihydroxybenzoate
CID 16656514
benzyl N-ethyl-N-[[(2R)-oxiran-2-yl]methyl]carbamate
CID 88573099
tribenzyl 4-hydroxy-5-oxocyclopenta-1,3-diene-1,2,3-tricarboxylate
CID 54715909
benzyl 2-hydroxy-6-sulfanylbenzoate
CID 57290903
benzyl 2-hydroxy-5-iodobenzoate
CID 10760569

Frequently Asked Questions

What is the IUPAC name of tribenzyl 6-hydroxy-5-(oxiran-2-ylmethyl)benzene-1,2,4-tricarboxylate?
The IUPAC name of tribenzyl 6-hydroxy-5-(oxiran-2-ylmethyl)benzene-1,2,4-tricarboxylate (CID 138514198) is tribenzyl 6-hydroxy-5-(oxiran-2-ylmethyl)benzene-1,2,4-tricarboxylate.
What is the SMILES notation for tribenzyl 6-hydroxy-5-(oxiran-2-ylmethyl)benzene-1,2,4-tricarboxylate?
The canonical SMILES for tribenzyl 6-hydroxy-5-(oxiran-2-ylmethyl)benzene-1,2,4-tricarboxylate is O=C(OCc1ccccc1)c1cc(C(=O)OCc2ccccc2)c(C(=O)OCc2ccccc2)c(O)c1CC1CO1.
What is the InChIKey of tribenzyl 6-hydroxy-5-(oxiran-2-ylmethyl)benzene-1,2,4-tricarboxylate?
The InChIKey is UONUOWDGZHFRTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28O8/c34-30-26(16-25-21-38-25)27(31(35)39-18-22-10-4-1-5-11-22)17-28(32(36)40-19-23-12-6-2-7-13-23)29(30)33(37)41-20-24-14-8-3-9-15-24/h1-15,17,25,34H,16,18-21H2.
What are the key properties of tribenzyl 6-hydroxy-5-(oxiran-2-ylmethyl)benzene-1,2,4-tricarboxylate?
tribenzyl 6-hydroxy-5-(oxiran-2-ylmethyl)benzene-1,2,4-tricarboxylate has a molecular weight of 552.58 g/mol, XLogP of 5.40, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tribenzyl 6-hydroxy-5-(oxiran-2-ylmethyl)benzene-1,2,4-tricarboxylate is sourced from PubChem (CID 138514198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).