(3aR,7aR)-2,2-diethyl-6-(methylperoxymethyl)-7,7a-dihydro-3aH-1,3-benzodioxol-4-one

C13H20O5 — CID 88558831

IUPAC(3aR,7aR)-2,2-diethyl-6-(methylperoxymethyl)-7,7a-dihydro-3aH-1,3-benzodioxol-4-one
SMILESCCC1(CC)O[C@@H]2CC(COOC)=CC(=O)[C@@H]2O1
InChIInChI=1S/C13H20O5/c1-4-13(5-2)17-11-7-9(8-16-15-3)6-10(14)12(11)18-13/h6,11-12H,4-5,7-8H2,1-3H3/t11-,12+/m1/s1
InChIKeyZRVYOBUXYLTRIX-NEPJUHHUSA-N
MW256.30 g/mol
LogP1.76
Rot. Bonds5

About (3aR,7aR)-2,2-diethyl-6-(methylperoxymethyl)-7,7a-dihydro-3aH-1,3-benzodioxol-4-one

(3aR,7aR)-2,2-diethyl-6-(methylperoxymethyl)-7,7a-dihydro-3aH-1,3-benzodioxol-4-one (PubChem CID 88558831) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is (3aR,7aR)-2,2-diethyl-6-(methylperoxymethyl)-7,7a-dihydro-3aH-1,3-benzodioxol-4-one.

Molecular Properties

Compound Name(3aR,7aR)-2,2-diethyl-6-(methylperoxymethyl)-7,7a-dihydro-3aH-1,3-benzodioxol-4-one
PubChem CID88558831
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Name(3aR,7aR)-2,2-diethyl-6-(methylperoxymethyl)-7,7a-dihydro-3aH-1,3-benzodioxol-4-one
SMILESCCC1(CC)O[C@@H]2CC(COOC)=CC(=O)[C@@H]2O1
InChIInChI=1S/C13H20O5/c1-4-13(5-2)17-11-7-9(8-16-15-3)6-10(14)12(11)18-13/h6,11-12H,4-5,7-8H2,1-3H3/t11-,12+/m1/s1
InChIKeyZRVYOBUXYLTRIX-NEPJUHHUSA-N
XLogP1.76
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (3aR,7aR)-2,2-diethyl-6-(methylperoxymethyl)-7,7a-dihydro-3aH-1,3-benzodioxol-4-one?
The IUPAC name of (3aR,7aR)-2,2-diethyl-6-(methylperoxymethyl)-7,7a-dihydro-3aH-1,3-benzodioxol-4-one (CID 88558831) is (3aR,7aR)-2,2-diethyl-6-(methylperoxymethyl)-7,7a-dihydro-3aH-1,3-benzodioxol-4-one.
What is the SMILES notation for (3aR,7aR)-2,2-diethyl-6-(methylperoxymethyl)-7,7a-dihydro-3aH-1,3-benzodioxol-4-one?
The canonical SMILES for (3aR,7aR)-2,2-diethyl-6-(methylperoxymethyl)-7,7a-dihydro-3aH-1,3-benzodioxol-4-one is CCC1(CC)O[C@@H]2CC(COOC)=CC(=O)[C@@H]2O1.
What is the InChIKey of (3aR,7aR)-2,2-diethyl-6-(methylperoxymethyl)-7,7a-dihydro-3aH-1,3-benzodioxol-4-one?
The InChIKey is ZRVYOBUXYLTRIX-NEPJUHHUSA-N. The full InChI is InChI=1S/C13H20O5/c1-4-13(5-2)17-11-7-9(8-16-15-3)6-10(14)12(11)18-13/h6,11-12H,4-5,7-8H2,1-3H3/t11-,12+/m1/s1.
What are the key properties of (3aR,7aR)-2,2-diethyl-6-(methylperoxymethyl)-7,7a-dihydro-3aH-1,3-benzodioxol-4-one?
(3aR,7aR)-2,2-diethyl-6-(methylperoxymethyl)-7,7a-dihydro-3aH-1,3-benzodioxol-4-one has a molecular weight of 256.30 g/mol, XLogP of 1.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-2,2-diethyl-6-(methylperoxymethyl)-7,7a-dihydro-3aH-1,3-benzodioxol-4-one is sourced from PubChem (CID 88558831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).