5,5,11,11-tetramethyl-7-(methylperoxymethyl)-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-one

C14H22O7 — CID 22081795

IUPAC5,5,11,11-tetramethyl-7-(methylperoxymethyl)-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-one
SMILESCOOCC12CC3OC(C)(C)OC3C(=O)C1OC(C)(C)O2
InChIInChI=1S/C14H22O7/c1-12(2)18-8-6-14(7-17-16-5)11(9(15)10(8)19-12)20-13(3,4)21-14/h8,10-11H,6-7H2,1-5H3
InChIKeyIVSQMFCPGUPUPI-UHFFFAOYSA-N
MW302.32 g/mol
LogP0.95
Rot. Bonds3

About 5,5,11,11-tetramethyl-7-(methylperoxymethyl)-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-one

5,5,11,11-tetramethyl-7-(methylperoxymethyl)-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-one (PubChem CID 22081795) has the molecular formula C14H22O7 and a molecular weight of 302.32 g/mol. Its IUPAC name is 5,5,11,11-tetramethyl-7-(methylperoxymethyl)-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-one.

Molecular Properties

Compound Name5,5,11,11-tetramethyl-7-(methylperoxymethyl)-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-one
PubChem CID22081795
Molecular FormulaC14H22O7
Molecular Weight302.32 g/mol
Exact Mass302.14
IUPAC Name5,5,11,11-tetramethyl-7-(methylperoxymethyl)-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-one
SMILESCOOCC12CC3OC(C)(C)OC3C(=O)C1OC(C)(C)O2
InChIInChI=1S/C14H22O7/c1-12(2)18-8-6-14(7-17-16-5)11(9(15)10(8)19-12)20-13(3,4)21-14/h8,10-11H,6-7H2,1-5H3
InChIKeyIVSQMFCPGUPUPI-UHFFFAOYSA-N
XLogP0.95
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,5,11,11-tetramethyl-7-(methylperoxymethyl)-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-one?
The IUPAC name of 5,5,11,11-tetramethyl-7-(methylperoxymethyl)-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-one (CID 22081795) is 5,5,11,11-tetramethyl-7-(methylperoxymethyl)-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-one.
What is the SMILES notation for 5,5,11,11-tetramethyl-7-(methylperoxymethyl)-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-one?
The canonical SMILES for 5,5,11,11-tetramethyl-7-(methylperoxymethyl)-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-one is COOCC12CC3OC(C)(C)OC3C(=O)C1OC(C)(C)O2.
What is the InChIKey of 5,5,11,11-tetramethyl-7-(methylperoxymethyl)-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-one?
The InChIKey is IVSQMFCPGUPUPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O7/c1-12(2)18-8-6-14(7-17-16-5)11(9(15)10(8)19-12)20-13(3,4)21-14/h8,10-11H,6-7H2,1-5H3.
What are the key properties of 5,5,11,11-tetramethyl-7-(methylperoxymethyl)-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-one?
5,5,11,11-tetramethyl-7-(methylperoxymethyl)-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-one has a molecular weight of 302.32 g/mol, XLogP of 0.95, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,11,11-tetramethyl-7-(methylperoxymethyl)-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-one is sourced from PubChem (CID 22081795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).