5-[6-[6-(oxiran-2-ylmethoxy)naphthalene-2-carbonyl]oxynaphthalene-2-carbonyl]oxypentyl 6-[6-(oxiran-2-ylmethoxy)naphthalene-2-carbonyl]oxynaphthalene-2-carboxylate

C55H44O12 — CID 164792062

IUPAC5-[6-[6-(oxiran-2-ylmethoxy)naphthalene-2-carbonyl]oxynaphthalene-2-carbonyl]oxypentyl 6-[6-(oxiran-2-ylmethoxy)naphthalene-2-carbonyl]oxynaphthalene-2-carboxylate
SMILESO=C(OCCCCCOC(=O)c1ccc2cc(OC(=O)c3ccc4cc(OCC5CO5)ccc4c3)ccc2c1)c1ccc2cc(OC(=O)c3ccc4cc(OCC5CO5)ccc4c3)ccc2c1
InChIInChI=1S/C55H44O12/c56-52(42-8-4-40-28-48(18-14-36(40)22-42)66-54(58)44-10-6-38-26-46(16-12-34(38)24-44)62-30-50-32-64-50)60-20-2-1-3-21-61-53(57)43-9-5-41-29-49(19-15-37(41)23-43)67-55(59)45-11-7-39-27-47(17-13-35(39)25-45)63-31-51-33-65-51/h4-19,22-29,50-51H,1-3,20-21,30-33H2
InChIKeyIELCBKKJHFXYKO-UHFFFAOYSA-N
MW896.94 g/mol
LogP10.48
Rot. Bonds18

About 5-[6-[6-(oxiran-2-ylmethoxy)naphthalene-2-carbonyl]oxynaphthalene-2-carbonyl]oxypentyl 6-[6-(oxiran-2-ylmethoxy)naphthalene-2-carbonyl]oxynaphthalene-2-carboxylate

5-[6-[6-(oxiran-2-ylmethoxy)naphthalene-2-carbonyl]oxynaphthalene-2-carbonyl]oxypentyl 6-[6-(oxiran-2-ylmethoxy)naphthalene-2-carbonyl]oxynaphthalene-2-carboxylate (PubChem CID 164792062) has the molecular formula C55H44O12 and a molecular weight of 896.94 g/mol. Its IUPAC name is 5-[6-[6-(oxiran-2-ylmethoxy)naphthalene-2-carbonyl]oxynaphthalene-2-carbonyl]oxypentyl 6-[6-(oxiran-2-ylmethoxy)naphthalene-2-carbonyl]oxynaphthalene-2-carboxylate.

Molecular Properties

Compound Name5-[6-[6-(oxiran-2-ylmethoxy)naphthalene-2-carbonyl]oxynaphthalene-2-carbonyl]oxypentyl 6-[6-(oxiran-2-ylmethoxy)naphthalene-2-carbonyl]oxynaphthalene-2-carboxylate
PubChem CID164792062
Molecular FormulaC55H44O12
Molecular Weight896.94 g/mol
Exact Mass896.28
IUPAC Name5-[6-[6-(oxiran-2-ylmethoxy)naphthalene-2-carbonyl]oxynaphthalene-2-carbonyl]oxypentyl 6-[6-(oxiran-2-ylmethoxy)naphthalene-2-carbonyl]oxynaphthalene-2-carboxylate
SMILESO=C(OCCCCCOC(=O)c1ccc2cc(OC(=O)c3ccc4cc(OCC5CO5)ccc4c3)ccc2c1)c1ccc2cc(OC(=O)c3ccc4cc(OCC5CO5)ccc4c3)ccc2c1
InChIInChI=1S/C55H44O12/c56-52(42-8-4-40-28-48(18-14-36(40)22-42)66-54(58)44-10-6-38-26-46(16-12-34(38)24-44)62-30-50-32-64-50)60-20-2-1-3-21-61-53(57)43-9-5-41-29-49(19-15-37(41)23-43)67-55(59)45-11-7-39-27-47(17-13-35(39)25-45)63-31-51-33-65-51/h4-19,22-29,50-51H,1-3,20-21,30-33H2
InChIKeyIELCBKKJHFXYKO-UHFFFAOYSA-N
XLogP10.48
TPSA148.72 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500896.94
LogP ≤ 510.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 5-[6-[6-(oxiran-2-ylmethoxy)naphthalene-2-carbonyl]oxynaphthalene-2-carbonyl]oxypentyl 6-[6-(oxiran-2-ylmethoxy)naphthalene-2-carbonyl]oxynaphthalene-2-carboxylate with MolForge

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Related Compounds

6-[4-(oxiran-2-ylmethoxy)benzoyl]oxyhexyl 4-(oxiran-2-ylmethoxy)benzoate
CID 102495906
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
bis[4-(oxiran-2-ylmethoxy)phenyl] benzene-1,4-dicarboxylate
CID 101169143
[3-methyl-4-[4-(oxiran-2-ylmethoxy)benzoyl]oxyphenyl] 4-(oxiran-2-ylmethoxy)benzoate
CID 21138311
4-[6-[3-ethyl-4-(6-prop-2-enoyloxynaphthalene-2-carbonyl)oxyphenoxy]carbonylnaphthalen-2-yl]oxybutyl 6-(8-prop-2-enoyloxyoctoxy)naphthalene-2-carboxylate
CID 59181147
3-[4-[[4-(oxiran-2-ylmethoxy)phenyl]iminomethyl]benzoyl]oxypropyl 4-[[4-(oxiran-2-ylmethoxy)phenyl]iminomethyl]benzoate
CID 101120130
naphthalene-2,6-diol;2-[[6-(oxiran-2-ylmethoxy)naphthalen-2-yl]oxymethyl]oxirane
CID 167603505
cyclopropylmethyl 4-(oxiran-2-ylmethoxy)benzoate
CID 159138590
(4-phenylphenyl) 4-(oxiran-2-ylmethoxy)benzoate
CID 100970977
[4-[4-[4-(oxiran-2-ylmethoxy)benzoyl]oxyphenyl]sulfonylphenyl] 4-(oxiran-2-ylmethoxy)benzoate
CID 102025920
(2S)-2-(naphthalen-2-yloxymethyl)oxirane
CID 726163

Frequently Asked Questions

What is the IUPAC name of 5-[6-[6-(oxiran-2-ylmethoxy)naphthalene-2-carbonyl]oxynaphthalene-2-carbonyl]oxypentyl 6-[6-(oxiran-2-ylmethoxy)naphthalene-2-carbonyl]oxynaphthalene-2-carboxylate?
The IUPAC name of 5-[6-[6-(oxiran-2-ylmethoxy)naphthalene-2-carbonyl]oxynaphthalene-2-carbonyl]oxypentyl 6-[6-(oxiran-2-ylmethoxy)naphthalene-2-carbonyl]oxynaphthalene-2-carboxylate (CID 164792062) is 5-[6-[6-(oxiran-2-ylmethoxy)naphthalene-2-carbonyl]oxynaphthalene-2-carbonyl]oxypentyl 6-[6-(oxiran-2-ylmethoxy)naphthalene-2-carbonyl]oxynaphthalene-2-carboxylate.
What is the SMILES notation for 5-[6-[6-(oxiran-2-ylmethoxy)naphthalene-2-carbonyl]oxynaphthalene-2-carbonyl]oxypentyl 6-[6-(oxiran-2-ylmethoxy)naphthalene-2-carbonyl]oxynaphthalene-2-carboxylate?
The canonical SMILES for 5-[6-[6-(oxiran-2-ylmethoxy)naphthalene-2-carbonyl]oxynaphthalene-2-carbonyl]oxypentyl 6-[6-(oxiran-2-ylmethoxy)naphthalene-2-carbonyl]oxynaphthalene-2-carboxylate is O=C(OCCCCCOC(=O)c1ccc2cc(OC(=O)c3ccc4cc(OCC5CO5)ccc4c3)ccc2c1)c1ccc2cc(OC(=O)c3ccc4cc(OCC5CO5)ccc4c3)ccc2c1.
What is the InChIKey of 5-[6-[6-(oxiran-2-ylmethoxy)naphthalene-2-carbonyl]oxynaphthalene-2-carbonyl]oxypentyl 6-[6-(oxiran-2-ylmethoxy)naphthalene-2-carbonyl]oxynaphthalene-2-carboxylate?
The InChIKey is IELCBKKJHFXYKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H44O12/c56-52(42-8-4-40-28-48(18-14-36(40)22-42)66-54(58)44-10-6-38-26-46(16-12-34(38)24-44)62-30-50-32-64-50)60-20-2-1-3-21-61-53(57)43-9-5-41-29-49(19-15-37(41)23-43)67-55(59)45-11-7-39-27-47(17-13-35(39)25-45)63-31-51-33-65-51/h4-19,22-29,50-51H,1-3,20-21,30-33H2.
What are the key properties of 5-[6-[6-(oxiran-2-ylmethoxy)naphthalene-2-carbonyl]oxynaphthalene-2-carbonyl]oxypentyl 6-[6-(oxiran-2-ylmethoxy)naphthalene-2-carbonyl]oxynaphthalene-2-carboxylate?
5-[6-[6-(oxiran-2-ylmethoxy)naphthalene-2-carbonyl]oxynaphthalene-2-carbonyl]oxypentyl 6-[6-(oxiran-2-ylmethoxy)naphthalene-2-carbonyl]oxynaphthalene-2-carboxylate has a molecular weight of 896.94 g/mol, XLogP of 10.48, 18 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[6-(oxiran-2-ylmethoxy)naphthalene-2-carbonyl]oxynaphthalene-2-carbonyl]oxypentyl 6-[6-(oxiran-2-ylmethoxy)naphthalene-2-carbonyl]oxynaphthalene-2-carboxylate is sourced from PubChem (CID 164792062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).