5,7-ditert-butyl-3-hydroxy-3H-1-benzofuran-2-one

C16H22O3 — CID 6850821

IUPAC5,7-ditert-butyl-3-hydroxy-3H-1-benzofuran-2-one
SMILESCC(C)(C)c1cc2c(c(C(C)(C)C)c1)OC(=O)C2O
InChIInChI=1S/C16H22O3/c1-15(2,3)9-7-10-12(17)14(18)19-13(10)11(8-9)16(4,5)6/h7-8,12,17H,1-6H3
InChIKeyZPYXMYOWOYGFRD-UHFFFAOYSA-N
MW262.35 g/mol
LogP3.23
Rot. Bonds

About 5,7-ditert-butyl-3-hydroxy-3H-1-benzofuran-2-one

5,7-ditert-butyl-3-hydroxy-3H-1-benzofuran-2-one (PubChem CID 6850821) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is 5,7-ditert-butyl-3-hydroxy-3H-1-benzofuran-2-one.

Molecular Properties

Compound Name5,7-ditert-butyl-3-hydroxy-3H-1-benzofuran-2-one
PubChem CID6850821
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Name5,7-ditert-butyl-3-hydroxy-3H-1-benzofuran-2-one
SMILESCC(C)(C)c1cc2c(c(C(C)(C)C)c1)OC(=O)C2O
InChIInChI=1S/C16H22O3/c1-15(2,3)9-7-10-12(17)14(18)19-13(10)11(8-9)16(4,5)6/h7-8,12,17H,1-6H3
InChIKeyZPYXMYOWOYGFRD-UHFFFAOYSA-N
XLogP3.23
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,7-ditert-butyl-3-hydroxy-3H-1-benzofuran-2-one?
The IUPAC name of 5,7-ditert-butyl-3-hydroxy-3H-1-benzofuran-2-one (CID 6850821) is 5,7-ditert-butyl-3-hydroxy-3H-1-benzofuran-2-one.
What is the SMILES notation for 5,7-ditert-butyl-3-hydroxy-3H-1-benzofuran-2-one?
The canonical SMILES for 5,7-ditert-butyl-3-hydroxy-3H-1-benzofuran-2-one is CC(C)(C)c1cc2c(c(C(C)(C)C)c1)OC(=O)C2O.
What is the InChIKey of 5,7-ditert-butyl-3-hydroxy-3H-1-benzofuran-2-one?
The InChIKey is ZPYXMYOWOYGFRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3/c1-15(2,3)9-7-10-12(17)14(18)19-13(10)11(8-9)16(4,5)6/h7-8,12,17H,1-6H3.
What are the key properties of 5,7-ditert-butyl-3-hydroxy-3H-1-benzofuran-2-one?
5,7-ditert-butyl-3-hydroxy-3H-1-benzofuran-2-one has a molecular weight of 262.35 g/mol, XLogP of 3.23, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-ditert-butyl-3-hydroxy-3H-1-benzofuran-2-one is sourced from PubChem (CID 6850821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).