2-[[3,5-bis[2-methyl-1-[3-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane

C35H42O6 — CID 155228870

IUPAC2-[[3,5-bis[2-methyl-1-[3-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane
SMILESCC(C)(Cc1cccc(OCC2CO2)c1)c1cc(OCC2CO2)cc(C(C)(C)Cc2cccc(OCC3CO3)c2)c1
InChIInChI=1S/C35H42O6/c1-34(2,16-24-7-5-9-28(11-24)36-18-31-21-39-31)26-13-27(15-30(14-26)38-20-33-23-41-33)35(3,4)17-25-8-6-10-29(12-25)37-19-32-22-40-32/h5-15,31-33H,16-23H2,1-4H3
InChIKeyFNRRJKBEGJQGBR-UHFFFAOYSA-N
MW558.72 g/mol
LogP6.06
Rot. Bonds15

About 2-[[3,5-bis[2-methyl-1-[3-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane

2-[[3,5-bis[2-methyl-1-[3-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane (PubChem CID 155228870) has the molecular formula C35H42O6 and a molecular weight of 558.72 g/mol. Its IUPAC name is 2-[[3,5-bis[2-methyl-1-[3-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane.

Molecular Properties

Compound Name2-[[3,5-bis[2-methyl-1-[3-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane
PubChem CID155228870
Molecular FormulaC35H42O6
Molecular Weight558.72 g/mol
Exact Mass558.30
IUPAC Name2-[[3,5-bis[2-methyl-1-[3-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane
SMILESCC(C)(Cc1cccc(OCC2CO2)c1)c1cc(OCC2CO2)cc(C(C)(C)Cc2cccc(OCC3CO3)c2)c1
InChIInChI=1S/C35H42O6/c1-34(2,16-24-7-5-9-28(11-24)36-18-31-21-39-31)26-13-27(15-30(14-26)38-20-33-23-41-33)35(3,4)17-25-8-6-10-29(12-25)37-19-32-22-40-32/h5-15,31-33H,16-23H2,1-4H3
InChIKeyFNRRJKBEGJQGBR-UHFFFAOYSA-N
XLogP6.06
TPSA65.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.72
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[3,5-bis[2-methyl-1-[3-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane with MolForge

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Related Compounds

2-[(3-tert-butylphenoxy)methyl]oxirane
CID 22640892
1,3-ditert-butylbenzene;ethane;methane;bis(2-(phenoxymethyl)oxirane)
CID 160560023
3-[2-[3-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenol
CID 162758464
2-[[3-[[4-[[3-(oxiran-2-ylmethoxy)phenyl]methyl]phenyl]methyl]phenoxy]methyl]oxirane;bis(2-[[3-[[4-[[4-(oxiran-2-ylmethoxy)phenyl]methyl]phenyl]methyl]phenoxy]methyl]oxirane);2-[[4-[[4-[[4-(oxiran-2-ylmethoxy)phenyl]methyl]phenyl]methyl]phenoxy]methyl]oxirane
CID 158459779
2-[[3-[(E)-oct-6-enyl]phenoxy]methyl]oxirane
CID 101312541
2-[[3-[(E)-non-2-enyl]phenoxy]methyl]oxirane
CID 101312580
2-[[3-[(E)-hexadec-5-enyl]phenoxy]methyl]oxirane
CID 101313050
2-[[3-[(E)-heptadec-6-enyl]phenoxy]methyl]oxirane
CID 101313142
2-[[3-[(E)-dodec-6-enyl]phenoxy]methyl]oxirane
CID 101312749
2-[[3-[(E)-octadec-10-enyl]phenoxy]methyl]oxirane
CID 101313243
2-[[3-[(E)-undec-7-enyl]phenoxy]methyl]oxirane
CID 101312689
2-[[3-[(E)-octadec-14-enyl]phenoxy]methyl]oxirane
CID 101313247

Frequently Asked Questions

What is the IUPAC name of 2-[[3,5-bis[2-methyl-1-[3-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane?
The IUPAC name of 2-[[3,5-bis[2-methyl-1-[3-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane (CID 155228870) is 2-[[3,5-bis[2-methyl-1-[3-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane.
What is the SMILES notation for 2-[[3,5-bis[2-methyl-1-[3-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane?
The canonical SMILES for 2-[[3,5-bis[2-methyl-1-[3-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane is CC(C)(Cc1cccc(OCC2CO2)c1)c1cc(OCC2CO2)cc(C(C)(C)Cc2cccc(OCC3CO3)c2)c1.
What is the InChIKey of 2-[[3,5-bis[2-methyl-1-[3-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane?
The InChIKey is FNRRJKBEGJQGBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42O6/c1-34(2,16-24-7-5-9-28(11-24)36-18-31-21-39-31)26-13-27(15-30(14-26)38-20-33-23-41-33)35(3,4)17-25-8-6-10-29(12-25)37-19-32-22-40-32/h5-15,31-33H,16-23H2,1-4H3.
What are the key properties of 2-[[3,5-bis[2-methyl-1-[3-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane?
2-[[3,5-bis[2-methyl-1-[3-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane has a molecular weight of 558.72 g/mol, XLogP of 6.06, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,5-bis[2-methyl-1-[3-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane is sourced from PubChem (CID 155228870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).