2,6-ditert-butyl-4-[[(3,5-ditert-butyl-4-hydroxyphenyl)-(oxiran-2-yl)methoxy]-(oxiran-2-yl)methyl]phenol

C34H50O5 — CID 139646322

IUPAC2,6-ditert-butyl-4-[[(3,5-ditert-butyl-4-hydroxyphenyl)-(oxiran-2-yl)methoxy]-(oxiran-2-yl)methyl]phenol
SMILESCC(C)(C)c1cc(C(OC(c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C2CO2)C2CO2)cc(C(C)(C)C)c1O
InChIInChI=1S/C34H50O5/c1-31(2,3)21-13-19(14-22(27(21)35)32(4,5)6)29(25-17-37-25)39-30(26-18-38-26)20-15-23(33(7,8)9)28(36)24(16-20)34(10,11)12/h13-16,25-26,29-30,35-36H,17-18H2,1-12H3
InChIKeyWMZQSQIUMNVBSP-UHFFFAOYSA-N
MW538.77 g/mol
LogP7.88
Rot. Bonds6

About 2,6-ditert-butyl-4-[[(3,5-ditert-butyl-4-hydroxyphenyl)-(oxiran-2-yl)methoxy]-(oxiran-2-yl)methyl]phenol

2,6-ditert-butyl-4-[[(3,5-ditert-butyl-4-hydroxyphenyl)-(oxiran-2-yl)methoxy]-(oxiran-2-yl)methyl]phenol (PubChem CID 139646322) has the molecular formula C34H50O5 and a molecular weight of 538.77 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[[(3,5-ditert-butyl-4-hydroxyphenyl)-(oxiran-2-yl)methoxy]-(oxiran-2-yl)methyl]phenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[[(3,5-ditert-butyl-4-hydroxyphenyl)-(oxiran-2-yl)methoxy]-(oxiran-2-yl)methyl]phenol
PubChem CID139646322
Molecular FormulaC34H50O5
Molecular Weight538.77 g/mol
Exact Mass538.37
IUPAC Name2,6-ditert-butyl-4-[[(3,5-ditert-butyl-4-hydroxyphenyl)-(oxiran-2-yl)methoxy]-(oxiran-2-yl)methyl]phenol
SMILESCC(C)(C)c1cc(C(OC(c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C2CO2)C2CO2)cc(C(C)(C)C)c1O
InChIInChI=1S/C34H50O5/c1-31(2,3)21-13-19(14-22(27(21)35)32(4,5)6)29(25-17-37-25)39-30(26-18-38-26)20-15-23(33(7,8)9)28(36)24(16-20)34(10,11)12/h13-16,25-26,29-30,35-36H,17-18H2,1-12H3
InChIKeyWMZQSQIUMNVBSP-UHFFFAOYSA-N
XLogP7.88
TPSA74.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.77
LogP ≤ 57.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,6-ditert-butyl-4-[1,2,2-tris(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenol
CID 22725873
2,6-ditert-butyl-4-[1,4,4-tris(3,5-ditert-butyl-4-hydroxyphenyl)butyl]phenol
CID 22725890
2-[2,2-bis(3,5-ditert-butyl-4-hydroxyphenyl)acetyl]oxyethyl 2,2-bis(3,5-ditert-butyl-4-hydroxyphenyl)acetate
CID 87082508
2,6-ditert-butyl-4-methoxyphenol
CID 10269
4-[(R)-amino(cyclopentyl)methyl]-2,6-ditert-butylphenol
CID 171197827
2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)-(furan-2-yl)methyl]phenol
CID 545494
2,6-ditert-butyl-4-[1-[3-[2-(3,5-ditert-butyl-4-hydroxyphenyl)propoxy]-2,2-bis[2-(3,5-ditert-butyl-4-hydroxyphenyl)propoxymethyl]propoxy]propan-2-yl]phenol
CID 21482215
2-[(4-ethylphenyl)-[(4-ethylphenyl)-(oxiran-2-yl)methoxy]methyl]oxirane
CID 57142561
2,6-ditert-butyl-4-[(3-methoxyoxetan-2-yl)methyl]phenol
CID 155479617
4-[(1R)-1-amino-2-cyclopropylethyl]-2,6-ditert-butylphenol;hydrochloride
CID 171197816
4-[(S)-amino(cyclohexyl)methyl]-2,6-ditert-butylphenol;hydrochloride
CID 171217339
4-(2-amino-1-hydroxypropyl)-2,6-ditert-butylphenol
CID 43209074

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[[(3,5-ditert-butyl-4-hydroxyphenyl)-(oxiran-2-yl)methoxy]-(oxiran-2-yl)methyl]phenol?
The IUPAC name of 2,6-ditert-butyl-4-[[(3,5-ditert-butyl-4-hydroxyphenyl)-(oxiran-2-yl)methoxy]-(oxiran-2-yl)methyl]phenol (CID 139646322) is 2,6-ditert-butyl-4-[[(3,5-ditert-butyl-4-hydroxyphenyl)-(oxiran-2-yl)methoxy]-(oxiran-2-yl)methyl]phenol.
What is the SMILES notation for 2,6-ditert-butyl-4-[[(3,5-ditert-butyl-4-hydroxyphenyl)-(oxiran-2-yl)methoxy]-(oxiran-2-yl)methyl]phenol?
The canonical SMILES for 2,6-ditert-butyl-4-[[(3,5-ditert-butyl-4-hydroxyphenyl)-(oxiran-2-yl)methoxy]-(oxiran-2-yl)methyl]phenol is CC(C)(C)c1cc(C(OC(c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C2CO2)C2CO2)cc(C(C)(C)C)c1O.
What is the InChIKey of 2,6-ditert-butyl-4-[[(3,5-ditert-butyl-4-hydroxyphenyl)-(oxiran-2-yl)methoxy]-(oxiran-2-yl)methyl]phenol?
The InChIKey is WMZQSQIUMNVBSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H50O5/c1-31(2,3)21-13-19(14-22(27(21)35)32(4,5)6)29(25-17-37-25)39-30(26-18-38-26)20-15-23(33(7,8)9)28(36)24(16-20)34(10,11)12/h13-16,25-26,29-30,35-36H,17-18H2,1-12H3.
What are the key properties of 2,6-ditert-butyl-4-[[(3,5-ditert-butyl-4-hydroxyphenyl)-(oxiran-2-yl)methoxy]-(oxiran-2-yl)methyl]phenol?
2,6-ditert-butyl-4-[[(3,5-ditert-butyl-4-hydroxyphenyl)-(oxiran-2-yl)methoxy]-(oxiran-2-yl)methyl]phenol has a molecular weight of 538.77 g/mol, XLogP of 7.88, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[[(3,5-ditert-butyl-4-hydroxyphenyl)-(oxiran-2-yl)methoxy]-(oxiran-2-yl)methyl]phenol is sourced from PubChem (CID 139646322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).