1-O-phenyl 2-O-(2,4,6-tritert-butylphenyl) oxalate

C26H34O4 — CID 15254869

IUPAC1-O-phenyl 2-O-(2,4,6-tritert-butylphenyl) oxalate
SMILESCC(C)(C)c1cc(C(C)(C)C)c(OC(=O)C(=O)Oc2ccccc2)c(C(C)(C)C)c1
InChIInChI=1S/C26H34O4/c1-24(2,3)17-15-19(25(4,5)6)21(20(16-17)26(7,8)9)30-23(28)22(27)29-18-13-11-10-12-14-18/h10-16H,1-9H3
InChIKeyWHCUVBMUGYCSNT-UHFFFAOYSA-N
MW410.55 g/mol
LogP6.09
Rot. Bonds2

About 1-O-phenyl 2-O-(2,4,6-tritert-butylphenyl) oxalate

1-O-phenyl 2-O-(2,4,6-tritert-butylphenyl) oxalate (PubChem CID 15254869) has the molecular formula C26H34O4 and a molecular weight of 410.55 g/mol. Its IUPAC name is 1-O-phenyl 2-O-(2,4,6-tritert-butylphenyl) oxalate.

Molecular Properties

Compound Name1-O-phenyl 2-O-(2,4,6-tritert-butylphenyl) oxalate
PubChem CID15254869
Molecular FormulaC26H34O4
Molecular Weight410.55 g/mol
Exact Mass410.25
IUPAC Name1-O-phenyl 2-O-(2,4,6-tritert-butylphenyl) oxalate
SMILESCC(C)(C)c1cc(C(C)(C)C)c(OC(=O)C(=O)Oc2ccccc2)c(C(C)(C)C)c1
InChIInChI=1S/C26H34O4/c1-24(2,3)17-15-19(25(4,5)6)21(20(16-17)26(7,8)9)30-23(28)22(27)29-18-13-11-10-12-14-18/h10-16H,1-9H3
InChIKeyWHCUVBMUGYCSNT-UHFFFAOYSA-N
XLogP6.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.55
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-phenyl 2-O-(2,4,6-tritert-butylphenyl) oxalate?
The IUPAC name of 1-O-phenyl 2-O-(2,4,6-tritert-butylphenyl) oxalate (CID 15254869) is 1-O-phenyl 2-O-(2,4,6-tritert-butylphenyl) oxalate.
What is the SMILES notation for 1-O-phenyl 2-O-(2,4,6-tritert-butylphenyl) oxalate?
The canonical SMILES for 1-O-phenyl 2-O-(2,4,6-tritert-butylphenyl) oxalate is CC(C)(C)c1cc(C(C)(C)C)c(OC(=O)C(=O)Oc2ccccc2)c(C(C)(C)C)c1.
What is the InChIKey of 1-O-phenyl 2-O-(2,4,6-tritert-butylphenyl) oxalate?
The InChIKey is WHCUVBMUGYCSNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34O4/c1-24(2,3)17-15-19(25(4,5)6)21(20(16-17)26(7,8)9)30-23(28)22(27)29-18-13-11-10-12-14-18/h10-16H,1-9H3.
What are the key properties of 1-O-phenyl 2-O-(2,4,6-tritert-butylphenyl) oxalate?
1-O-phenyl 2-O-(2,4,6-tritert-butylphenyl) oxalate has a molecular weight of 410.55 g/mol, XLogP of 6.09, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-phenyl 2-O-(2,4,6-tritert-butylphenyl) oxalate is sourced from PubChem (CID 15254869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).