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

C11H16O5 — CID 88558829

IUPAC(3aR,7aR)-2,2-dimethyl-6-(methylperoxymethyl)-7,7a-dihydro-3aH-1,3-benzodioxol-4-one
SMILESCOOCC1=CC(=O)[C@@H]2OC(C)(C)O[C@@H]2C1
InChIInChI=1S/C11H16O5/c1-11(2)15-9-5-7(6-14-13-3)4-8(12)10(9)16-11/h4,9-10H,5-6H2,1-3H3/t9-,10+/m1/s1
InChIKeyATJMDZBJZQGUDY-ZJUUUORDSA-N
MW228.24 g/mol
LogP0.98
Rot. Bonds3

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

(3aR,7aR)-2,2-dimethyl-6-(methylperoxymethyl)-7,7a-dihydro-3aH-1,3-benzodioxol-4-one (PubChem CID 88558829) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is (3aR,7aR)-2,2-dimethyl-6-(methylperoxymethyl)-7,7a-dihydro-3aH-1,3-benzodioxol-4-one.

Molecular Properties

Compound Name(3aR,7aR)-2,2-dimethyl-6-(methylperoxymethyl)-7,7a-dihydro-3aH-1,3-benzodioxol-4-one
PubChem CID88558829
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Name(3aR,7aR)-2,2-dimethyl-6-(methylperoxymethyl)-7,7a-dihydro-3aH-1,3-benzodioxol-4-one
SMILESCOOCC1=CC(=O)[C@@H]2OC(C)(C)O[C@@H]2C1
InChIInChI=1S/C11H16O5/c1-11(2)15-9-5-7(6-14-13-3)4-8(12)10(9)16-11/h4,9-10H,5-6H2,1-3H3/t9-,10+/m1/s1
InChIKeyATJMDZBJZQGUDY-ZJUUUORDSA-N
XLogP0.98
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 50.98
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-dimethyl-6-(methylperoxymethyl)-7,7a-dihydro-3aH-1,3-benzodioxol-4-one?
The IUPAC name of (3aR,7aR)-2,2-dimethyl-6-(methylperoxymethyl)-7,7a-dihydro-3aH-1,3-benzodioxol-4-one (CID 88558829) is (3aR,7aR)-2,2-dimethyl-6-(methylperoxymethyl)-7,7a-dihydro-3aH-1,3-benzodioxol-4-one.
What is the SMILES notation for (3aR,7aR)-2,2-dimethyl-6-(methylperoxymethyl)-7,7a-dihydro-3aH-1,3-benzodioxol-4-one?
The canonical SMILES for (3aR,7aR)-2,2-dimethyl-6-(methylperoxymethyl)-7,7a-dihydro-3aH-1,3-benzodioxol-4-one is COOCC1=CC(=O)[C@@H]2OC(C)(C)O[C@@H]2C1.
What is the InChIKey of (3aR,7aR)-2,2-dimethyl-6-(methylperoxymethyl)-7,7a-dihydro-3aH-1,3-benzodioxol-4-one?
The InChIKey is ATJMDZBJZQGUDY-ZJUUUORDSA-N. The full InChI is InChI=1S/C11H16O5/c1-11(2)15-9-5-7(6-14-13-3)4-8(12)10(9)16-11/h4,9-10H,5-6H2,1-3H3/t9-,10+/m1/s1.
What are the key properties of (3aR,7aR)-2,2-dimethyl-6-(methylperoxymethyl)-7,7a-dihydro-3aH-1,3-benzodioxol-4-one?
(3aR,7aR)-2,2-dimethyl-6-(methylperoxymethyl)-7,7a-dihydro-3aH-1,3-benzodioxol-4-one has a molecular weight of 228.24 g/mol, XLogP of 0.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-2,2-dimethyl-6-(methylperoxymethyl)-7,7a-dihydro-3aH-1,3-benzodioxol-4-one is sourced from PubChem (CID 88558829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).