2-[[2,3-bis(oxiran-2-ylmethoxymethyl)-5-prop-1-en-2-ylphenyl]methoxymethyl]oxirane

C21H28O6 — CID 139830660

IUPAC2-[[2,3-bis(oxiran-2-ylmethoxymethyl)-5-prop-1-en-2-ylphenyl]methoxymethyl]oxirane
SMILESC=C(C)c1cc(COCC2CO2)c(COCC2CO2)c(COCC2CO2)c1
InChIInChI=1S/C21H28O6/c1-14(2)15-3-16(5-22-7-18-10-25-18)21(13-24-9-20-12-27-20)17(4-15)6-23-8-19-11-26-19/h3-4,18-20H,1,5-13H2,2H3
InChIKeyHXTHLRDITKETFQ-UHFFFAOYSA-N
MW376.45 g/mol
LogP2.47
Rot. Bonds13

About 2-[[2,3-bis(oxiran-2-ylmethoxymethyl)-5-prop-1-en-2-ylphenyl]methoxymethyl]oxirane

2-[[2,3-bis(oxiran-2-ylmethoxymethyl)-5-prop-1-en-2-ylphenyl]methoxymethyl]oxirane (PubChem CID 139830660) has the molecular formula C21H28O6 and a molecular weight of 376.45 g/mol. Its IUPAC name is 2-[[2,3-bis(oxiran-2-ylmethoxymethyl)-5-prop-1-en-2-ylphenyl]methoxymethyl]oxirane.

Molecular Properties

Compound Name2-[[2,3-bis(oxiran-2-ylmethoxymethyl)-5-prop-1-en-2-ylphenyl]methoxymethyl]oxirane
PubChem CID139830660
Molecular FormulaC21H28O6
Molecular Weight376.45 g/mol
Exact Mass376.19
IUPAC Name2-[[2,3-bis(oxiran-2-ylmethoxymethyl)-5-prop-1-en-2-ylphenyl]methoxymethyl]oxirane
SMILESC=C(C)c1cc(COCC2CO2)c(COCC2CO2)c(COCC2CO2)c1
InChIInChI=1S/C21H28O6/c1-14(2)15-3-16(5-22-7-18-10-25-18)21(13-24-9-20-12-27-20)17(4-15)6-23-8-19-11-26-19/h3-4,18-20H,1,5-13H2,2H3
InChIKeyHXTHLRDITKETFQ-UHFFFAOYSA-N
XLogP2.47
TPSA65.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2,3-bis(oxiran-2-ylmethoxymethyl)-5-prop-1-en-2-ylphenyl]methoxymethyl]oxirane?
The IUPAC name of 2-[[2,3-bis(oxiran-2-ylmethoxymethyl)-5-prop-1-en-2-ylphenyl]methoxymethyl]oxirane (CID 139830660) is 2-[[2,3-bis(oxiran-2-ylmethoxymethyl)-5-prop-1-en-2-ylphenyl]methoxymethyl]oxirane.
What is the SMILES notation for 2-[[2,3-bis(oxiran-2-ylmethoxymethyl)-5-prop-1-en-2-ylphenyl]methoxymethyl]oxirane?
The canonical SMILES for 2-[[2,3-bis(oxiran-2-ylmethoxymethyl)-5-prop-1-en-2-ylphenyl]methoxymethyl]oxirane is C=C(C)c1cc(COCC2CO2)c(COCC2CO2)c(COCC2CO2)c1.
What is the InChIKey of 2-[[2,3-bis(oxiran-2-ylmethoxymethyl)-5-prop-1-en-2-ylphenyl]methoxymethyl]oxirane?
The InChIKey is HXTHLRDITKETFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O6/c1-14(2)15-3-16(5-22-7-18-10-25-18)21(13-24-9-20-12-27-20)17(4-15)6-23-8-19-11-26-19/h3-4,18-20H,1,5-13H2,2H3.
What are the key properties of 2-[[2,3-bis(oxiran-2-ylmethoxymethyl)-5-prop-1-en-2-ylphenyl]methoxymethyl]oxirane?
2-[[2,3-bis(oxiran-2-ylmethoxymethyl)-5-prop-1-en-2-ylphenyl]methoxymethyl]oxirane has a molecular weight of 376.45 g/mol, XLogP of 2.47, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,3-bis(oxiran-2-ylmethoxymethyl)-5-prop-1-en-2-ylphenyl]methoxymethyl]oxirane is sourced from PubChem (CID 139830660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).