bis[4-[4-(oxiran-2-ylmethoxy)benzoyl]oxy-3-(oxiran-2-ylmethoxycarbonyl)phenyl] cyclohexane-1,4-dicarboxylate

C48H44O18 — CID 174313957

IUPACbis[4-[4-(oxiran-2-ylmethoxy)benzoyl]oxy-3-(oxiran-2-ylmethoxycarbonyl)phenyl] cyclohexane-1,4-dicarboxylate
SMILESO=C(Oc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(OC(=O)c4ccc(OCC5CO5)cc4)c(C(=O)OCC4CO4)c3)CC2)cc1C(=O)OCC1CO1)c1ccc(OCC2CO2)cc1
InChIInChI=1S/C48H44O18/c49-43(63-33-13-15-41(39(17-33)47(53)61-25-37-23-59-37)65-45(51)29-5-9-31(10-6-29)55-19-35-21-57-35)27-1-2-28(4-3-27)44(50)64-34-14-16-42(40(18-34)48(54)62-26-38-24-60-38)66-46(52)30-7-11-32(12-8-30)56-20-36-22-58-36/h5-18,27-28,35-38H,1-4,19-26H2
InChIKeyUCCFYSZQYLRCNA-UHFFFAOYSA-N
MW908.86 g/mol
LogP5.11
Rot. Bonds20

About bis[4-[4-(oxiran-2-ylmethoxy)benzoyl]oxy-3-(oxiran-2-ylmethoxycarbonyl)phenyl] cyclohexane-1,4-dicarboxylate

bis[4-[4-(oxiran-2-ylmethoxy)benzoyl]oxy-3-(oxiran-2-ylmethoxycarbonyl)phenyl] cyclohexane-1,4-dicarboxylate (PubChem CID 174313957) has the molecular formula C48H44O18 and a molecular weight of 908.86 g/mol. Its IUPAC name is bis[4-[4-(oxiran-2-ylmethoxy)benzoyl]oxy-3-(oxiran-2-ylmethoxycarbonyl)phenyl] cyclohexane-1,4-dicarboxylate.

Molecular Properties

Compound Namebis[4-[4-(oxiran-2-ylmethoxy)benzoyl]oxy-3-(oxiran-2-ylmethoxycarbonyl)phenyl] cyclohexane-1,4-dicarboxylate
PubChem CID174313957
Molecular FormulaC48H44O18
Molecular Weight908.86 g/mol
Exact Mass908.25
IUPAC Namebis[4-[4-(oxiran-2-ylmethoxy)benzoyl]oxy-3-(oxiran-2-ylmethoxycarbonyl)phenyl] cyclohexane-1,4-dicarboxylate
SMILESO=C(Oc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(OC(=O)c4ccc(OCC5CO5)cc4)c(C(=O)OCC4CO4)c3)CC2)cc1C(=O)OCC1CO1)c1ccc(OCC2CO2)cc1
InChIInChI=1S/C48H44O18/c49-43(63-33-13-15-41(39(17-33)47(53)61-25-37-23-59-37)65-45(51)29-5-9-31(10-6-29)55-19-35-21-57-35)27-1-2-28(4-3-27)44(50)64-34-14-16-42(40(18-34)48(54)62-26-38-24-60-38)66-46(52)30-7-11-32(12-8-30)56-20-36-22-58-36/h5-18,27-28,35-38H,1-4,19-26H2
InChIKeyUCCFYSZQYLRCNA-UHFFFAOYSA-N
XLogP5.11
TPSA226.38 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds20
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500908.86
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze bis[4-[4-(oxiran-2-ylmethoxy)benzoyl]oxy-3-(oxiran-2-ylmethoxycarbonyl)phenyl] cyclohexane-1,4-dicarboxylate with MolForge

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Related Compounds

tetradecyl 2,5-bis[[4-(oxiran-2-ylmethoxy)benzoyl]oxy]benzoate
CID 102253340
pentadecyl 2,5-bis[[4-(oxiran-2-ylmethoxy)benzoyl]oxy]benzoate
CID 102253334
[3-methyl-4-[4-(oxiran-2-ylmethoxy)benzoyl]oxyphenyl] 4-(oxiran-2-ylmethoxy)benzoate
CID 21138311
bis[4-(oxiran-2-ylmethoxy)phenyl] benzene-1,4-dicarboxylate
CID 101169143
cyclopropylmethyl 4-(oxiran-2-ylmethoxy)benzoate
CID 159138590
4-(oxiran-2-yl)butyl 2,5-bis[(4-butoxybenzoyl)oxy]benzoate
CID 58895340
benzyl 2,5-bis[[4-[3-(oxiran-2-yl)propoxy]benzoyl]oxy]benzoate
CID 58309147
[4-[4-[4-(oxiran-2-ylmethoxy)benzoyl]oxyphenyl]sulfonylphenyl] 4-(oxiran-2-ylmethoxy)benzoate
CID 102025920
1-O-[4-(cyclopropylmethoxycarbonyl)phenyl] 4-O-[4-(oxiran-2-ylmethoxycarbonyl)phenyl] benzene-1,4-dicarboxylate
CID 161259283
methyl 5-[4-(4-ethylcyclohexanecarbonyl)oxybenzoyl]oxy-2-(4-methoxybenzoyl)oxybenzoate
CID 144750274
oxiran-2-ylmethyl 4-[4-(oxiran-2-ylmethoxycarbonyl)phenoxy]benzoate
CID 56615855
6-[4-(oxiran-2-ylmethoxy)benzoyl]oxyhexyl 4-(oxiran-2-ylmethoxy)benzoate
CID 102495906

Frequently Asked Questions

What is the IUPAC name of bis[4-[4-(oxiran-2-ylmethoxy)benzoyl]oxy-3-(oxiran-2-ylmethoxycarbonyl)phenyl] cyclohexane-1,4-dicarboxylate?
The IUPAC name of bis[4-[4-(oxiran-2-ylmethoxy)benzoyl]oxy-3-(oxiran-2-ylmethoxycarbonyl)phenyl] cyclohexane-1,4-dicarboxylate (CID 174313957) is bis[4-[4-(oxiran-2-ylmethoxy)benzoyl]oxy-3-(oxiran-2-ylmethoxycarbonyl)phenyl] cyclohexane-1,4-dicarboxylate.
What is the SMILES notation for bis[4-[4-(oxiran-2-ylmethoxy)benzoyl]oxy-3-(oxiran-2-ylmethoxycarbonyl)phenyl] cyclohexane-1,4-dicarboxylate?
The canonical SMILES for bis[4-[4-(oxiran-2-ylmethoxy)benzoyl]oxy-3-(oxiran-2-ylmethoxycarbonyl)phenyl] cyclohexane-1,4-dicarboxylate is O=C(Oc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(OC(=O)c4ccc(OCC5CO5)cc4)c(C(=O)OCC4CO4)c3)CC2)cc1C(=O)OCC1CO1)c1ccc(OCC2CO2)cc1.
What is the InChIKey of bis[4-[4-(oxiran-2-ylmethoxy)benzoyl]oxy-3-(oxiran-2-ylmethoxycarbonyl)phenyl] cyclohexane-1,4-dicarboxylate?
The InChIKey is UCCFYSZQYLRCNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H44O18/c49-43(63-33-13-15-41(39(17-33)47(53)61-25-37-23-59-37)65-45(51)29-5-9-31(10-6-29)55-19-35-21-57-35)27-1-2-28(4-3-27)44(50)64-34-14-16-42(40(18-34)48(54)62-26-38-24-60-38)66-46(52)30-7-11-32(12-8-30)56-20-36-22-58-36/h5-18,27-28,35-38H,1-4,19-26H2.
What are the key properties of bis[4-[4-(oxiran-2-ylmethoxy)benzoyl]oxy-3-(oxiran-2-ylmethoxycarbonyl)phenyl] cyclohexane-1,4-dicarboxylate?
bis[4-[4-(oxiran-2-ylmethoxy)benzoyl]oxy-3-(oxiran-2-ylmethoxycarbonyl)phenyl] cyclohexane-1,4-dicarboxylate has a molecular weight of 908.86 g/mol, XLogP of 5.11, 20 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-[4-(oxiran-2-ylmethoxy)benzoyl]oxy-3-(oxiran-2-ylmethoxycarbonyl)phenyl] cyclohexane-1,4-dicarboxylate is sourced from PubChem (CID 174313957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).