(4aR,8aR)-4a-tert-butylperoxy-3,4,8,8a-tetrahydro-2H-chromen-7-one

C13H20O4 — CID 71507361

IUPAC(4aR,8aR)-4a-tert-butylperoxy-3,4,8,8a-tetrahydro-2H-chromen-7-one
SMILESCC(C)(C)OO[C@]12C=CC(=O)C[C@H]1OCCC2
InChIInChI=1S/C13H20O4/c1-12(2,3)16-17-13-6-4-8-15-11(13)9-10(14)5-7-13/h5,7,11H,4,6,8-9H2,1-3H3/t11-,13-/m1/s1
InChIKeyLUHRJTUSYOIJBY-DGCLKSJQSA-N
MW240.30 g/mol
LogP2.18
Rot. Bonds2

About (4aR,8aR)-4a-tert-butylperoxy-3,4,8,8a-tetrahydro-2H-chromen-7-one

(4aR,8aR)-4a-tert-butylperoxy-3,4,8,8a-tetrahydro-2H-chromen-7-one (PubChem CID 71507361) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is (4aR,8aR)-4a-tert-butylperoxy-3,4,8,8a-tetrahydro-2H-chromen-7-one.

Molecular Properties

Compound Name(4aR,8aR)-4a-tert-butylperoxy-3,4,8,8a-tetrahydro-2H-chromen-7-one
PubChem CID71507361
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name(4aR,8aR)-4a-tert-butylperoxy-3,4,8,8a-tetrahydro-2H-chromen-7-one
SMILESCC(C)(C)OO[C@]12C=CC(=O)C[C@H]1OCCC2
InChIInChI=1S/C13H20O4/c1-12(2,3)16-17-13-6-4-8-15-11(13)9-10(14)5-7-13/h5,7,11H,4,6,8-9H2,1-3H3/t11-,13-/m1/s1
InChIKeyLUHRJTUSYOIJBY-DGCLKSJQSA-N
XLogP2.18
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.18
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'}

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Related Compounds

(3S,4aS,8aR)-8a-ethyl-3-propan-2-yl-4a,5-dihydro-1,2,4-benzotrioxin-6-one
CID 102293552
(3S,4aS,8aR)-8a-(2-methoxyethyl)-3-propan-2-yl-4a,5-dihydro-1,2,4-benzotrioxin-6-one
CID 154714616
(2R,4aS,8aS)-4a-hydroxy-2-methyl-3,4,8,8a-tetrahydro-2H-chromen-7-one
CID 44471025
(4aR,8aS)-4a-ethyl-2,3,8,8a-tetrahydro-1,4-benzodioxin-7-one
CID 49764031
(3aR,7aR)-3a-tert-butylperoxy-2,3,7,7a-tetrahydro-1-benzofuran-6-one
CID 71507223
(2S,4aR,8aR)-4a-tert-butylperoxy-2-methyl-3,4,8,8a-tetrahydro-2H-chromen-7-one
CID 71507362
(2R,4aR,8aR)-4a-tert-butylperoxy-2-methyl-3,4,8,8a-tetrahydro-2H-chromen-7-one
CID 71507363
(4aR,8aR)-4a-hydroperoxy-3,4,8,8a-tetrahydro-2H-chromen-7-one
CID 101449074
(4aR,8aR)-4a-hydroxy-3,4,8,8a-tetrahydro-2H-chromen-7-one
CID 101449075
(2S,3aS,7aS)-3a-hydroperoxy-2-methyl-2,3,7,7a-tetrahydro-1-benzofuran-6-one
CID 101449083
(2S,3aR,7aR)-3a-hydroperoxy-2-methyl-2,3,7,7a-tetrahydro-1-benzofuran-6-one
CID 101449084
4a-hydroxy-3,4,8,8a-tetrahydro-2H-chromen-7-one
CID 130036378

Frequently Asked Questions

What is the IUPAC name of (4aR,8aR)-4a-tert-butylperoxy-3,4,8,8a-tetrahydro-2H-chromen-7-one?
The IUPAC name of (4aR,8aR)-4a-tert-butylperoxy-3,4,8,8a-tetrahydro-2H-chromen-7-one (CID 71507361) is (4aR,8aR)-4a-tert-butylperoxy-3,4,8,8a-tetrahydro-2H-chromen-7-one.
What is the SMILES notation for (4aR,8aR)-4a-tert-butylperoxy-3,4,8,8a-tetrahydro-2H-chromen-7-one?
The canonical SMILES for (4aR,8aR)-4a-tert-butylperoxy-3,4,8,8a-tetrahydro-2H-chromen-7-one is CC(C)(C)OO[C@]12C=CC(=O)C[C@H]1OCCC2.
What is the InChIKey of (4aR,8aR)-4a-tert-butylperoxy-3,4,8,8a-tetrahydro-2H-chromen-7-one?
The InChIKey is LUHRJTUSYOIJBY-DGCLKSJQSA-N. The full InChI is InChI=1S/C13H20O4/c1-12(2,3)16-17-13-6-4-8-15-11(13)9-10(14)5-7-13/h5,7,11H,4,6,8-9H2,1-3H3/t11-,13-/m1/s1.
What are the key properties of (4aR,8aR)-4a-tert-butylperoxy-3,4,8,8a-tetrahydro-2H-chromen-7-one?
(4aR,8aR)-4a-tert-butylperoxy-3,4,8,8a-tetrahydro-2H-chromen-7-one has a molecular weight of 240.30 g/mol, XLogP of 2.18, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-4a-tert-butylperoxy-3,4,8,8a-tetrahydro-2H-chromen-7-one is sourced from PubChem (CID 71507361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).