4-(7-benzyl-1,4-dimethyl-2,3,5,6-tetraoxabicyclo[2.2.1]heptan-7-yl)butan-2-one

C16H20O5 — CID 90480117

IUPAC4-(7-benzyl-1,4-dimethyl-2,3,5,6-tetraoxabicyclo[2.2.1]heptan-7-yl)butan-2-one
SMILESCC(=O)CCC1(Cc2ccccc2)C2(C)OOC1(C)OO2
InChIInChI=1S/C16H20O5/c1-12(17)9-10-16(11-13-7-5-4-6-8-13)14(2)18-20-15(16,3)21-19-14/h4-8H,9-11H2,1-3H3
InChIKeyPSTWYNWGUFKBNQ-UHFFFAOYSA-N
MW292.33 g/mol
LogP2.94
Rot. Bonds5

About 4-(7-benzyl-1,4-dimethyl-2,3,5,6-tetraoxabicyclo[2.2.1]heptan-7-yl)butan-2-one

4-(7-benzyl-1,4-dimethyl-2,3,5,6-tetraoxabicyclo[2.2.1]heptan-7-yl)butan-2-one (PubChem CID 90480117) has the molecular formula C16H20O5 and a molecular weight of 292.33 g/mol. Its IUPAC name is 4-(7-benzyl-1,4-dimethyl-2,3,5,6-tetraoxabicyclo[2.2.1]heptan-7-yl)butan-2-one.

Molecular Properties

Compound Name4-(7-benzyl-1,4-dimethyl-2,3,5,6-tetraoxabicyclo[2.2.1]heptan-7-yl)butan-2-one
PubChem CID90480117
Molecular FormulaC16H20O5
Molecular Weight292.33 g/mol
Exact Mass292.13
IUPAC Name4-(7-benzyl-1,4-dimethyl-2,3,5,6-tetraoxabicyclo[2.2.1]heptan-7-yl)butan-2-one
SMILESCC(=O)CCC1(Cc2ccccc2)C2(C)OOC1(C)OO2
InChIInChI=1S/C16H20O5/c1-12(17)9-10-16(11-13-7-5-4-6-8-13)14(2)18-20-15(16,3)21-19-14/h4-8H,9-11H2,1-3H3
InChIKeyPSTWYNWGUFKBNQ-UHFFFAOYSA-N
XLogP2.94
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(7-benzyl-1,4-dimethyl-2,3,5,6-tetraoxabicyclo[2.2.1]heptan-7-yl)butan-2-one?
The IUPAC name of 4-(7-benzyl-1,4-dimethyl-2,3,5,6-tetraoxabicyclo[2.2.1]heptan-7-yl)butan-2-one (CID 90480117) is 4-(7-benzyl-1,4-dimethyl-2,3,5,6-tetraoxabicyclo[2.2.1]heptan-7-yl)butan-2-one.
What is the SMILES notation for 4-(7-benzyl-1,4-dimethyl-2,3,5,6-tetraoxabicyclo[2.2.1]heptan-7-yl)butan-2-one?
The canonical SMILES for 4-(7-benzyl-1,4-dimethyl-2,3,5,6-tetraoxabicyclo[2.2.1]heptan-7-yl)butan-2-one is CC(=O)CCC1(Cc2ccccc2)C2(C)OOC1(C)OO2.
What is the InChIKey of 4-(7-benzyl-1,4-dimethyl-2,3,5,6-tetraoxabicyclo[2.2.1]heptan-7-yl)butan-2-one?
The InChIKey is PSTWYNWGUFKBNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O5/c1-12(17)9-10-16(11-13-7-5-4-6-8-13)14(2)18-20-15(16,3)21-19-14/h4-8H,9-11H2,1-3H3.
What are the key properties of 4-(7-benzyl-1,4-dimethyl-2,3,5,6-tetraoxabicyclo[2.2.1]heptan-7-yl)butan-2-one?
4-(7-benzyl-1,4-dimethyl-2,3,5,6-tetraoxabicyclo[2.2.1]heptan-7-yl)butan-2-one has a molecular weight of 292.33 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-benzyl-1,4-dimethyl-2,3,5,6-tetraoxabicyclo[2.2.1]heptan-7-yl)butan-2-one is sourced from PubChem (CID 90480117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).