(3aR,7aR)-3a-tert-butylperoxy-2,3,7,7a-tetrahydro-1-benzofuran-6-one

C12H18O4 — CID 71507223

IUPAC(3aR,7aR)-3a-tert-butylperoxy-2,3,7,7a-tetrahydro-1-benzofuran-6-one
SMILESCC(C)(C)OO[C@]12C=CC(=O)C[C@H]1OCC2
InChIInChI=1S/C12H18O4/c1-11(2,3)15-16-12-5-4-9(13)8-10(12)14-7-6-12/h4-5,10H,6-8H2,1-3H3/t10-,12+/m1/s1
InChIKeyOUUPCAXZXAQWQS-PWSUYJOCSA-N
MW226.27 g/mol
LogP1.79
Rot. Bonds2

About (3aR,7aR)-3a-tert-butylperoxy-2,3,7,7a-tetrahydro-1-benzofuran-6-one

(3aR,7aR)-3a-tert-butylperoxy-2,3,7,7a-tetrahydro-1-benzofuran-6-one (PubChem CID 71507223) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is (3aR,7aR)-3a-tert-butylperoxy-2,3,7,7a-tetrahydro-1-benzofuran-6-one.

Molecular Properties

Compound Name(3aR,7aR)-3a-tert-butylperoxy-2,3,7,7a-tetrahydro-1-benzofuran-6-one
PubChem CID71507223
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name(3aR,7aR)-3a-tert-butylperoxy-2,3,7,7a-tetrahydro-1-benzofuran-6-one
SMILESCC(C)(C)OO[C@]12C=CC(=O)C[C@H]1OCC2
InChIInChI=1S/C12H18O4/c1-11(2,3)15-16-12-5-4-9(13)8-10(12)14-7-6-12/h4-5,10H,6-8H2,1-3H3/t10-,12+/m1/s1
InChIKeyOUUPCAXZXAQWQS-PWSUYJOCSA-N
XLogP1.79
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3aR,7aR)-3a-tert-butylperoxy-2,3,7,7a-tetrahydro-1-benzofuran-6-one with MolForge

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Launch Full Analysis

Related Compounds

Halleridone
CID 10374646
6(2H)-Benzofuranone, 3,3a,7,7a-tetrahydro-3a-hydroxy-
CID 146831
[(3aR,7aR)-6-oxo-2,3,7,7a-tetrahydro-1-benzofuran-3a-yl] acetate
CID 44567067
[(3aR,7aR)-6-oxo-2,3,7,7a-tetrahydro-1-benzofuran-3a-yl] butanoate
CID 44567068
[(3aR,7aR)-6-oxo-2,3,7,7a-tetrahydro-1-benzofuran-3a-yl] hexanoate
CID 44567069
[(3aR,7aR)-6-oxo-2,3,7,7a-tetrahydro-1-benzofuran-3a-yl] octanoate
CID 44567073
Rengyolone
CID 10725564
(6-Oxo-2,3,7,7a-tetrahydro-1-benzofuran-3a-yl) hexanoate
CID 14237483
methyl 2-[(3aS,7aR)-2,2-dimethyl-6-oxo-7,7a-dihydro-1,3-benzodioxol-3a-yl]acetate
CID 101122457
(3aR,7aS)-3a-hydroxy-2,3,7,7a-tetrahydro-1-benzofuran-6-one
CID 138113864
(6-Oxo-2,3,7,7a-tetrahydro-1-benzofuran-3a-yl) acetate
CID 14237481
(3aS,7aS)-3a-hydroperoxy-2,3,7,7a-tetrahydro-1-benzofuran-6-one
CID 46191819

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-3a-tert-butylperoxy-2,3,7,7a-tetrahydro-1-benzofuran-6-one?
The IUPAC name of (3aR,7aR)-3a-tert-butylperoxy-2,3,7,7a-tetrahydro-1-benzofuran-6-one (CID 71507223) is (3aR,7aR)-3a-tert-butylperoxy-2,3,7,7a-tetrahydro-1-benzofuran-6-one.
What is the SMILES notation for (3aR,7aR)-3a-tert-butylperoxy-2,3,7,7a-tetrahydro-1-benzofuran-6-one?
The canonical SMILES for (3aR,7aR)-3a-tert-butylperoxy-2,3,7,7a-tetrahydro-1-benzofuran-6-one is CC(C)(C)OO[C@]12C=CC(=O)C[C@H]1OCC2.
What is the InChIKey of (3aR,7aR)-3a-tert-butylperoxy-2,3,7,7a-tetrahydro-1-benzofuran-6-one?
The InChIKey is OUUPCAXZXAQWQS-PWSUYJOCSA-N. The full InChI is InChI=1S/C12H18O4/c1-11(2,3)15-16-12-5-4-9(13)8-10(12)14-7-6-12/h4-5,10H,6-8H2,1-3H3/t10-,12+/m1/s1.
What are the key properties of (3aR,7aR)-3a-tert-butylperoxy-2,3,7,7a-tetrahydro-1-benzofuran-6-one?
(3aR,7aR)-3a-tert-butylperoxy-2,3,7,7a-tetrahydro-1-benzofuran-6-one has a molecular weight of 226.27 g/mol, XLogP of 1.79, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-3a-tert-butylperoxy-2,3,7,7a-tetrahydro-1-benzofuran-6-one is sourced from PubChem (CID 71507223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).