2,4-ditert-butyl-3-hydroxy-6,7-dioxabicyclo[3.2.1]octa-1(8),2,4-triene-8-carboxylic acid

C15H20O5 — CID 22408740

IUPAC2,4-ditert-butyl-3-hydroxy-6,7-dioxabicyclo[3.2.1]octa-1(8),2,4-triene-8-carboxylic acid
SMILESCC(C)(C)c1c(O)c(C(C)(C)C)c2c(C(=O)O)c1OO2
InChIInChI=1S/C15H20O5/c1-14(2,3)8-10(16)9(15(4,5)6)12-7(13(17)18)11(8)19-20-12/h16H,1-6H3,(H,17,18)
InChIKeyYWJSGYNDQIFVOM-UHFFFAOYSA-N
MW280.32 g/mol
LogP3.37
Rot. Bonds1

About 2,4-ditert-butyl-3-hydroxy-6,7-dioxabicyclo[3.2.1]octa-1(8),2,4-triene-8-carboxylic acid

2,4-ditert-butyl-3-hydroxy-6,7-dioxabicyclo[3.2.1]octa-1(8),2,4-triene-8-carboxylic acid (PubChem CID 22408740) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is 2,4-ditert-butyl-3-hydroxy-6,7-dioxabicyclo[3.2.1]octa-1(8),2,4-triene-8-carboxylic acid.

Molecular Properties

Compound Name2,4-ditert-butyl-3-hydroxy-6,7-dioxabicyclo[3.2.1]octa-1(8),2,4-triene-8-carboxylic acid
PubChem CID22408740
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Name2,4-ditert-butyl-3-hydroxy-6,7-dioxabicyclo[3.2.1]octa-1(8),2,4-triene-8-carboxylic acid
SMILESCC(C)(C)c1c(O)c(C(C)(C)C)c2c(C(=O)O)c1OO2
InChIInChI=1S/C15H20O5/c1-14(2,3)8-10(16)9(15(4,5)6)12-7(13(17)18)11(8)19-20-12/h16H,1-6H3,(H,17,18)
InChIKeyYWJSGYNDQIFVOM-UHFFFAOYSA-N
XLogP3.37
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-3-hydroxy-6,7-dioxabicyclo[3.2.1]octa-1(8),2,4-triene-8-carboxylic acid?
The IUPAC name of 2,4-ditert-butyl-3-hydroxy-6,7-dioxabicyclo[3.2.1]octa-1(8),2,4-triene-8-carboxylic acid (CID 22408740) is 2,4-ditert-butyl-3-hydroxy-6,7-dioxabicyclo[3.2.1]octa-1(8),2,4-triene-8-carboxylic acid.
What is the SMILES notation for 2,4-ditert-butyl-3-hydroxy-6,7-dioxabicyclo[3.2.1]octa-1(8),2,4-triene-8-carboxylic acid?
The canonical SMILES for 2,4-ditert-butyl-3-hydroxy-6,7-dioxabicyclo[3.2.1]octa-1(8),2,4-triene-8-carboxylic acid is CC(C)(C)c1c(O)c(C(C)(C)C)c2c(C(=O)O)c1OO2.
What is the InChIKey of 2,4-ditert-butyl-3-hydroxy-6,7-dioxabicyclo[3.2.1]octa-1(8),2,4-triene-8-carboxylic acid?
The InChIKey is YWJSGYNDQIFVOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O5/c1-14(2,3)8-10(16)9(15(4,5)6)12-7(13(17)18)11(8)19-20-12/h16H,1-6H3,(H,17,18).
What are the key properties of 2,4-ditert-butyl-3-hydroxy-6,7-dioxabicyclo[3.2.1]octa-1(8),2,4-triene-8-carboxylic acid?
2,4-ditert-butyl-3-hydroxy-6,7-dioxabicyclo[3.2.1]octa-1(8),2,4-triene-8-carboxylic acid has a molecular weight of 280.32 g/mol, XLogP of 3.37, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-3-hydroxy-6,7-dioxabicyclo[3.2.1]octa-1(8),2,4-triene-8-carboxylic acid is sourced from PubChem (CID 22408740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).