[4-[4-[2-(oxiran-2-yl)ethoxy]benzoyl]oxycyclohexyl] 4-(oxiran-2-ylmethoxymethyl)benzoate

C28H32O8 — CID 58090370

IUPAC[4-[4-[2-(oxiran-2-yl)ethoxy]benzoyl]oxycyclohexyl] 4-(oxiran-2-ylmethoxymethyl)benzoate
SMILESO=C(OC1CCC(OC(=O)c2ccc(OCCC3CO3)cc2)CC1)c1ccc(COCC2CO2)cc1
InChIInChI=1S/C28H32O8/c29-27(20-3-1-19(2-4-20)15-31-16-26-18-34-26)35-23-9-11-24(12-10-23)36-28(30)21-5-7-22(8-6-21)32-14-13-25-17-33-25/h1-8,23-26H,9-18H2
InChIKeyNKSKXYLUJLRFPA-UHFFFAOYSA-N
MW496.56 g/mol
LogP4.09
Rot. Bonds12

About [4-[4-[2-(oxiran-2-yl)ethoxy]benzoyl]oxycyclohexyl] 4-(oxiran-2-ylmethoxymethyl)benzoate

[4-[4-[2-(oxiran-2-yl)ethoxy]benzoyl]oxycyclohexyl] 4-(oxiran-2-ylmethoxymethyl)benzoate (PubChem CID 58090370) has the molecular formula C28H32O8 and a molecular weight of 496.56 g/mol. Its IUPAC name is [4-[4-[2-(oxiran-2-yl)ethoxy]benzoyl]oxycyclohexyl] 4-(oxiran-2-ylmethoxymethyl)benzoate.

Molecular Properties

Compound Name[4-[4-[2-(oxiran-2-yl)ethoxy]benzoyl]oxycyclohexyl] 4-(oxiran-2-ylmethoxymethyl)benzoate
PubChem CID58090370
Molecular FormulaC28H32O8
Molecular Weight496.56 g/mol
Exact Mass496.21
IUPAC Name[4-[4-[2-(oxiran-2-yl)ethoxy]benzoyl]oxycyclohexyl] 4-(oxiran-2-ylmethoxymethyl)benzoate
SMILESO=C(OC1CCC(OC(=O)c2ccc(OCCC3CO3)cc2)CC1)c1ccc(COCC2CO2)cc1
InChIInChI=1S/C28H32O8/c29-27(20-3-1-19(2-4-20)15-31-16-26-18-34-26)35-23-9-11-24(12-10-23)36-28(30)21-5-7-22(8-6-21)32-14-13-25-17-33-25/h1-8,23-26H,9-18H2
InChIKeyNKSKXYLUJLRFPA-UHFFFAOYSA-N
XLogP4.09
TPSA96.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.56
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-(oxiran-2-ylmethoxymethyl)phenoxy]methyl]oxirane
CID 86030430
[(3R,6R)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
CID 67078564
[4-[2-(oxiran-2-yl)ethoxy]phenyl] 4-[3-(oxiran-2-yl)propoxy]benzoate
CID 58090323
[4-[2-(oxiran-2-yl)ethoxy]phenyl] 4-[4-(oxiran-2-yl)butoxy]benzoate
CID 101068364
6-[4-(oxiran-2-ylmethoxy)benzoyl]oxyhexyl 4-(oxiran-2-ylmethoxy)benzoate
CID 102495906
[3,6,7,10,11-pentakis[[4-[6-(oxiran-2-yl)hexoxy]benzoyl]oxy]triphenylen-2-yl] 4-[6-(oxiran-2-yl)hexoxy]benzoate
CID 101414195
bis[4-(oxiran-2-ylmethoxy)phenyl] benzene-1,4-dicarboxylate
CID 101169143
[6-[4-(oxiran-2-ylmethoxy)benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-(oxiran-2-ylmethoxy)benzoate
CID 59318800
[4-[6-(oxiran-2-ylmethoxy)hexoxy]phenyl] 4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoate
CID 58220436
2-[2-[4-(2-methoxyethoxy)phenyl]ethyl]oxirane
CID 88773200
[4-[4-(2-methoxyethyl)benzoyl]oxycyclohexyl] 4-(2-methoxyethyl)benzoate
CID 58090335
2-[[4-[[4-[[4-(oxiran-2-ylmethoxymethyl)phenyl]methyl]phenyl]methyl]phenyl]methoxymethyl]oxirane
CID 146491565

Frequently Asked Questions

What is the IUPAC name of [4-[4-[2-(oxiran-2-yl)ethoxy]benzoyl]oxycyclohexyl] 4-(oxiran-2-ylmethoxymethyl)benzoate?
The IUPAC name of [4-[4-[2-(oxiran-2-yl)ethoxy]benzoyl]oxycyclohexyl] 4-(oxiran-2-ylmethoxymethyl)benzoate (CID 58090370) is [4-[4-[2-(oxiran-2-yl)ethoxy]benzoyl]oxycyclohexyl] 4-(oxiran-2-ylmethoxymethyl)benzoate.
What is the SMILES notation for [4-[4-[2-(oxiran-2-yl)ethoxy]benzoyl]oxycyclohexyl] 4-(oxiran-2-ylmethoxymethyl)benzoate?
The canonical SMILES for [4-[4-[2-(oxiran-2-yl)ethoxy]benzoyl]oxycyclohexyl] 4-(oxiran-2-ylmethoxymethyl)benzoate is O=C(OC1CCC(OC(=O)c2ccc(OCCC3CO3)cc2)CC1)c1ccc(COCC2CO2)cc1.
What is the InChIKey of [4-[4-[2-(oxiran-2-yl)ethoxy]benzoyl]oxycyclohexyl] 4-(oxiran-2-ylmethoxymethyl)benzoate?
The InChIKey is NKSKXYLUJLRFPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32O8/c29-27(20-3-1-19(2-4-20)15-31-16-26-18-34-26)35-23-9-11-24(12-10-23)36-28(30)21-5-7-22(8-6-21)32-14-13-25-17-33-25/h1-8,23-26H,9-18H2.
What are the key properties of [4-[4-[2-(oxiran-2-yl)ethoxy]benzoyl]oxycyclohexyl] 4-(oxiran-2-ylmethoxymethyl)benzoate?
[4-[4-[2-(oxiran-2-yl)ethoxy]benzoyl]oxycyclohexyl] 4-(oxiran-2-ylmethoxymethyl)benzoate has a molecular weight of 496.56 g/mol, XLogP of 4.09, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[2-(oxiran-2-yl)ethoxy]benzoyl]oxycyclohexyl] 4-(oxiran-2-ylmethoxymethyl)benzoate is sourced from PubChem (CID 58090370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).