1,3-bis[2,5-ditert-butyl-4-(oxiran-2-ylmethoxy)phenoxy]propan-2-ol

C37H56O7 — CID 20654507

IUPAC1,3-bis[2,5-ditert-butyl-4-(oxiran-2-ylmethoxy)phenoxy]propan-2-ol
SMILESCC(C)(C)c1cc(OCC2CO2)c(C(C)(C)C)cc1OCC(O)COc1cc(C(C)(C)C)c(OCC2CO2)cc1C(C)(C)C
InChIInChI=1S/C37H56O7/c1-34(2,3)26-15-32(43-21-24-19-39-24)28(36(7,8)9)13-30(26)41-17-23(38)18-42-31-14-29(37(10,11)12)33(44-22-25-20-40-25)16-27(31)35(4,5)6/h13-16,23-25,38H,17-22H2,1-12H3
InChIKeyMHIQEWRWIBTYRG-UHFFFAOYSA-N
MW612.85 g/mol
LogP7.25
Rot. Bonds12

About 1,3-bis[2,5-ditert-butyl-4-(oxiran-2-ylmethoxy)phenoxy]propan-2-ol

1,3-bis[2,5-ditert-butyl-4-(oxiran-2-ylmethoxy)phenoxy]propan-2-ol (PubChem CID 20654507) has the molecular formula C37H56O7 and a molecular weight of 612.85 g/mol. Its IUPAC name is 1,3-bis[2,5-ditert-butyl-4-(oxiran-2-ylmethoxy)phenoxy]propan-2-ol.

Molecular Properties

Compound Name1,3-bis[2,5-ditert-butyl-4-(oxiran-2-ylmethoxy)phenoxy]propan-2-ol
PubChem CID20654507
Molecular FormulaC37H56O7
Molecular Weight612.85 g/mol
Exact Mass612.40
IUPAC Name1,3-bis[2,5-ditert-butyl-4-(oxiran-2-ylmethoxy)phenoxy]propan-2-ol
SMILESCC(C)(C)c1cc(OCC2CO2)c(C(C)(C)C)cc1OCC(O)COc1cc(C(C)(C)C)c(OCC2CO2)cc1C(C)(C)C
InChIInChI=1S/C37H56O7/c1-34(2,3)26-15-32(43-21-24-19-39-24)28(36(7,8)9)13-30(26)41-17-23(38)18-42-31-14-29(37(10,11)12)33(44-22-25-20-40-25)16-27(31)35(4,5)6/h13-16,23-25,38H,17-22H2,1-12H3
InChIKeyMHIQEWRWIBTYRG-UHFFFAOYSA-N
XLogP7.25
TPSA82.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.85
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1,3-bis[2,5-ditert-butyl-4-(oxiran-2-ylmethoxy)phenoxy]propan-2-ol with MolForge

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Related Compounds

1,3-bis[2-tert-butyl-4-[5-tert-butyl-2-methyl-4-(oxiran-2-ylmethoxy)phenyl]sulfanyl-5-methylphenoxy]propan-2-ol
CID 101207609
2-[[2,5-ditert-butyl-4-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirene
CID 137484807
2-[[2,5-bis(2-methylbutan-2-yl)-4-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane
CID 139814458
1,3-bis[4-[2-[3,5-dimethyl-4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]-2,6-dimethylphenoxy]propan-2-ol
CID 58330220
2-[[2-tert-butyl-4-[1-[5-tert-butyl-2-methyl-4-(oxiran-2-ylmethoxy)phenyl]butyl]-5-methylphenoxy]methyl]oxirane
CID 87405459
1,3-bis[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
CID 159105635
1,3-bis[4-(oxiran-2-ylmethoxy)phenoxy]propan-2-ol
CID 59079287
1-[2-methyl-4-[2-[3-methyl-4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
CID 134424160
1,3-bis[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol;methane
CID 158673985
1,3-bis[2,6-dibromo-4-[2-[3,5-dibromo-4-(oxiran-2-ylmethoxy)phenoxy]propan-2-yl]phenoxy]propan-2-ol
CID 22603481
1,3-bis[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol;methanamine
CID 91550774
2-[[2,5-ditert-butyl-4-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane;2-[[2-methyl-4-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane;2-[[4-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane;2-[[2,3,5-trimethyl-4-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane
CID 167599846

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[2,5-ditert-butyl-4-(oxiran-2-ylmethoxy)phenoxy]propan-2-ol?
The IUPAC name of 1,3-bis[2,5-ditert-butyl-4-(oxiran-2-ylmethoxy)phenoxy]propan-2-ol (CID 20654507) is 1,3-bis[2,5-ditert-butyl-4-(oxiran-2-ylmethoxy)phenoxy]propan-2-ol.
What is the SMILES notation for 1,3-bis[2,5-ditert-butyl-4-(oxiran-2-ylmethoxy)phenoxy]propan-2-ol?
The canonical SMILES for 1,3-bis[2,5-ditert-butyl-4-(oxiran-2-ylmethoxy)phenoxy]propan-2-ol is CC(C)(C)c1cc(OCC2CO2)c(C(C)(C)C)cc1OCC(O)COc1cc(C(C)(C)C)c(OCC2CO2)cc1C(C)(C)C.
What is the InChIKey of 1,3-bis[2,5-ditert-butyl-4-(oxiran-2-ylmethoxy)phenoxy]propan-2-ol?
The InChIKey is MHIQEWRWIBTYRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H56O7/c1-34(2,3)26-15-32(43-21-24-19-39-24)28(36(7,8)9)13-30(26)41-17-23(38)18-42-31-14-29(37(10,11)12)33(44-22-25-20-40-25)16-27(31)35(4,5)6/h13-16,23-25,38H,17-22H2,1-12H3.
What are the key properties of 1,3-bis[2,5-ditert-butyl-4-(oxiran-2-ylmethoxy)phenoxy]propan-2-ol?
1,3-bis[2,5-ditert-butyl-4-(oxiran-2-ylmethoxy)phenoxy]propan-2-ol has a molecular weight of 612.85 g/mol, XLogP of 7.25, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[2,5-ditert-butyl-4-(oxiran-2-ylmethoxy)phenoxy]propan-2-ol is sourced from PubChem (CID 20654507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).