2-[[2,6-bis[[2-(oxiran-2-yloxymethyl)phenyl]methyl]phenyl]methoxy]oxirane

C29H30O6 — CID 118910071

IUPAC2-[[2,6-bis[[2-(oxiran-2-yloxymethyl)phenyl]methyl]phenyl]methoxy]oxirane
SMILESc1ccc(Cc2cccc(Cc3ccccc3COC3CO3)c2COC2CO2)c(COC2CO2)c1
InChIInChI=1S/C29H30O6/c1-3-8-24(14-30-27-17-33-27)20(6-1)12-22-10-5-11-23(26(22)16-32-29-19-35-29)13-21-7-2-4-9-25(21)15-31-28-18-34-28/h1-11,27-29H,12-19H2
InChIKeyCCWLFGJXBMEDAE-UHFFFAOYSA-N
MW474.55 g/mol
LogP4.49
Rot. Bonds13

About 2-[[2,6-bis[[2-(oxiran-2-yloxymethyl)phenyl]methyl]phenyl]methoxy]oxirane

2-[[2,6-bis[[2-(oxiran-2-yloxymethyl)phenyl]methyl]phenyl]methoxy]oxirane (PubChem CID 118910071) has the molecular formula C29H30O6 and a molecular weight of 474.55 g/mol. Its IUPAC name is 2-[[2,6-bis[[2-(oxiran-2-yloxymethyl)phenyl]methyl]phenyl]methoxy]oxirane.

Molecular Properties

Compound Name2-[[2,6-bis[[2-(oxiran-2-yloxymethyl)phenyl]methyl]phenyl]methoxy]oxirane
PubChem CID118910071
Molecular FormulaC29H30O6
Molecular Weight474.55 g/mol
Exact Mass474.20
IUPAC Name2-[[2,6-bis[[2-(oxiran-2-yloxymethyl)phenyl]methyl]phenyl]methoxy]oxirane
SMILESc1ccc(Cc2cccc(Cc3ccccc3COC3CO3)c2COC2CO2)c(COC2CO2)c1
InChIInChI=1S/C29H30O6/c1-3-8-24(14-30-27-17-33-27)20(6-1)12-22-10-5-11-23(26(22)16-32-29-19-35-29)13-21-7-2-4-9-25(21)15-31-28-18-34-28/h1-11,27-29H,12-19H2
InChIKeyCCWLFGJXBMEDAE-UHFFFAOYSA-N
XLogP4.49
TPSA65.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.55
LogP ≤ 54.49
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-[[2,6-bis[[2-(oxiran-2-yloxymethyl)phenyl]methyl]phenyl]methoxy]oxirane?
The IUPAC name of 2-[[2,6-bis[[2-(oxiran-2-yloxymethyl)phenyl]methyl]phenyl]methoxy]oxirane (CID 118910071) is 2-[[2,6-bis[[2-(oxiran-2-yloxymethyl)phenyl]methyl]phenyl]methoxy]oxirane.
What is the SMILES notation for 2-[[2,6-bis[[2-(oxiran-2-yloxymethyl)phenyl]methyl]phenyl]methoxy]oxirane?
The canonical SMILES for 2-[[2,6-bis[[2-(oxiran-2-yloxymethyl)phenyl]methyl]phenyl]methoxy]oxirane is c1ccc(Cc2cccc(Cc3ccccc3COC3CO3)c2COC2CO2)c(COC2CO2)c1.
What is the InChIKey of 2-[[2,6-bis[[2-(oxiran-2-yloxymethyl)phenyl]methyl]phenyl]methoxy]oxirane?
The InChIKey is CCWLFGJXBMEDAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30O6/c1-3-8-24(14-30-27-17-33-27)20(6-1)12-22-10-5-11-23(26(22)16-32-29-19-35-29)13-21-7-2-4-9-25(21)15-31-28-18-34-28/h1-11,27-29H,12-19H2.
What are the key properties of 2-[[2,6-bis[[2-(oxiran-2-yloxymethyl)phenyl]methyl]phenyl]methoxy]oxirane?
2-[[2,6-bis[[2-(oxiran-2-yloxymethyl)phenyl]methyl]phenyl]methoxy]oxirane has a molecular weight of 474.55 g/mol, XLogP of 4.49, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,6-bis[[2-(oxiran-2-yloxymethyl)phenyl]methyl]phenyl]methoxy]oxirane is sourced from PubChem (CID 118910071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).