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

C14H22O4 — CID 71507362

IUPAC(2S,4aR,8aR)-4a-tert-butylperoxy-2-methyl-3,4,8,8a-tetrahydro-2H-chromen-7-one
SMILESC[C@H]1CC[C@@]2(OOC(C)(C)C)C=CC(=O)C[C@H]2O1
InChIInChI=1S/C14H22O4/c1-10-5-7-14(18-17-13(2,3)4)8-6-11(15)9-12(14)16-10/h6,8,10,12H,5,7,9H2,1-4H3/t10-,12+,14+/m0/s1
InChIKeyXXHRYEOBWBUOHE-ZKYQVNSYSA-N
MW254.33 g/mol
LogP2.57
Rot. Bonds2

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

(2S,4aR,8aR)-4a-tert-butylperoxy-2-methyl-3,4,8,8a-tetrahydro-2H-chromen-7-one (PubChem CID 71507362) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is (2S,4aR,8aR)-4a-tert-butylperoxy-2-methyl-3,4,8,8a-tetrahydro-2H-chromen-7-one.

Molecular Properties

Compound Name(2S,4aR,8aR)-4a-tert-butylperoxy-2-methyl-3,4,8,8a-tetrahydro-2H-chromen-7-one
PubChem CID71507362
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Name(2S,4aR,8aR)-4a-tert-butylperoxy-2-methyl-3,4,8,8a-tetrahydro-2H-chromen-7-one
SMILESC[C@H]1CC[C@@]2(OOC(C)(C)C)C=CC(=O)C[C@H]2O1
InChIInChI=1S/C14H22O4/c1-10-5-7-14(18-17-13(2,3)4)8-6-11(15)9-12(14)16-10/h6,8,10,12H,5,7,9H2,1-4H3/t10-,12+,14+/m0/s1
InChIKeyXXHRYEOBWBUOHE-ZKYQVNSYSA-N
XLogP2.57
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.57
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 (2S,4aR,8aR)-4a-tert-butylperoxy-2-methyl-3,4,8,8a-tetrahydro-2H-chromen-7-one with MolForge

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Launch Full Analysis

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
(4aR,8aR)-4a-tert-butylperoxy-3,4,8,8a-tetrahydro-2H-chromen-7-one
CID 71507361
(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 (2S,4aR,8aR)-4a-tert-butylperoxy-2-methyl-3,4,8,8a-tetrahydro-2H-chromen-7-one?
The IUPAC name of (2S,4aR,8aR)-4a-tert-butylperoxy-2-methyl-3,4,8,8a-tetrahydro-2H-chromen-7-one (CID 71507362) is (2S,4aR,8aR)-4a-tert-butylperoxy-2-methyl-3,4,8,8a-tetrahydro-2H-chromen-7-one.
What is the SMILES notation for (2S,4aR,8aR)-4a-tert-butylperoxy-2-methyl-3,4,8,8a-tetrahydro-2H-chromen-7-one?
The canonical SMILES for (2S,4aR,8aR)-4a-tert-butylperoxy-2-methyl-3,4,8,8a-tetrahydro-2H-chromen-7-one is C[C@H]1CC[C@@]2(OOC(C)(C)C)C=CC(=O)C[C@H]2O1.
What is the InChIKey of (2S,4aR,8aR)-4a-tert-butylperoxy-2-methyl-3,4,8,8a-tetrahydro-2H-chromen-7-one?
The InChIKey is XXHRYEOBWBUOHE-ZKYQVNSYSA-N. The full InChI is InChI=1S/C14H22O4/c1-10-5-7-14(18-17-13(2,3)4)8-6-11(15)9-12(14)16-10/h6,8,10,12H,5,7,9H2,1-4H3/t10-,12+,14+/m0/s1.
What are the key properties of (2S,4aR,8aR)-4a-tert-butylperoxy-2-methyl-3,4,8,8a-tetrahydro-2H-chromen-7-one?
(2S,4aR,8aR)-4a-tert-butylperoxy-2-methyl-3,4,8,8a-tetrahydro-2H-chromen-7-one has a molecular weight of 254.33 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aR,8aR)-4a-tert-butylperoxy-2-methyl-3,4,8,8a-tetrahydro-2H-chromen-7-one is sourced from PubChem (CID 71507362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).