(3R)-6-(2-hydroperoxypropan-2-yl)-3-methyl-3-phenyldioxane

C14H20O4 — CID 134928493

IUPAC(3R)-6-(2-hydroperoxypropan-2-yl)-3-methyl-3-phenyldioxane
SMILESCC(C)(OO)C1CC[C@](C)(c2ccccc2)OO1
InChIInChI=1S/C14H20O4/c1-13(2,17-15)12-9-10-14(3,18-16-12)11-7-5-4-6-8-11/h4-8,12,15H,9-10H2,1-3H3/t12?,14-/m1/s1
InChIKeyDESGMXJFHYJVGU-TYZXPVIJSA-N
MW252.31 g/mol
LogP3.28
Rot. Bonds3

About (3R)-6-(2-hydroperoxypropan-2-yl)-3-methyl-3-phenyldioxane

(3R)-6-(2-hydroperoxypropan-2-yl)-3-methyl-3-phenyldioxane (PubChem CID 134928493) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is (3R)-6-(2-hydroperoxypropan-2-yl)-3-methyl-3-phenyldioxane.

Molecular Properties

Compound Name(3R)-6-(2-hydroperoxypropan-2-yl)-3-methyl-3-phenyldioxane
PubChem CID134928493
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name(3R)-6-(2-hydroperoxypropan-2-yl)-3-methyl-3-phenyldioxane
SMILESCC(C)(OO)C1CC[C@](C)(c2ccccc2)OO1
InChIInChI=1S/C14H20O4/c1-13(2,17-15)12-9-10-14(3,18-16-12)11-7-5-4-6-8-11/h4-8,12,15H,9-10H2,1-3H3/t12?,14-/m1/s1
InChIKeyDESGMXJFHYJVGU-TYZXPVIJSA-N
XLogP3.28
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 53.28
H-Bond Donors ≤ 51
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

6-(2-hydroperoxypropan-2-yl)-3-methyl-3-phenyldioxane
CID 11149419
(3R,6S)-6-(2-hydroperoxypropan-2-yl)-3-methyl-3-(4-methylphenyl)dioxane
CID 11097484
(3R,6R)-6-(2-hydroperoxypropan-2-yl)-3-methyl-3-(4-methylphenyl)dioxane
CID 11108295
2-[(3S)-6-methyl-6-(4-methylphenyl)dioxan-3-yl]propan-2-ol;2-[(3R)-6-methyl-6-(4-methylphenyl)dioxan-3-yl]propan-2-ol
CID 10051714
(2S)-2-methyl-2-phenyloxirane
CID 11629614
3,3,7-trimethyl-7-phenyldioxepane
CID 12716602
(3R,5S)-3-methyl-3,5-diphenyldioxolane
CID 12643785
(2R,5R)-2,5-dimethyl-2,5-diphenyl-1,4-dioxane
CID 1203325
(2R,5R)-5-[(1R)-1-(4-tert-butylphenyl)ethyl]-2-methyl-2-phenyloxolane
CID 101398623
2-hydroxy-2,6-dimethyl-6-phenyloxasilinane;molecular hydrogen
CID 173215327
trimethyl-(1-phenylcyclopropyl)silane
CID 5314804
3-hydroxy-6-methyl-3,6-diphenyldioxane-4-carbonitrile
CID 15324080

Frequently Asked Questions

What is the IUPAC name of (3R)-6-(2-hydroperoxypropan-2-yl)-3-methyl-3-phenyldioxane?
The IUPAC name of (3R)-6-(2-hydroperoxypropan-2-yl)-3-methyl-3-phenyldioxane (CID 134928493) is (3R)-6-(2-hydroperoxypropan-2-yl)-3-methyl-3-phenyldioxane.
What is the SMILES notation for (3R)-6-(2-hydroperoxypropan-2-yl)-3-methyl-3-phenyldioxane?
The canonical SMILES for (3R)-6-(2-hydroperoxypropan-2-yl)-3-methyl-3-phenyldioxane is CC(C)(OO)C1CC[C@](C)(c2ccccc2)OO1.
What is the InChIKey of (3R)-6-(2-hydroperoxypropan-2-yl)-3-methyl-3-phenyldioxane?
The InChIKey is DESGMXJFHYJVGU-TYZXPVIJSA-N. The full InChI is InChI=1S/C14H20O4/c1-13(2,17-15)12-9-10-14(3,18-16-12)11-7-5-4-6-8-11/h4-8,12,15H,9-10H2,1-3H3/t12?,14-/m1/s1.
What are the key properties of (3R)-6-(2-hydroperoxypropan-2-yl)-3-methyl-3-phenyldioxane?
(3R)-6-(2-hydroperoxypropan-2-yl)-3-methyl-3-phenyldioxane has a molecular weight of 252.31 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-6-(2-hydroperoxypropan-2-yl)-3-methyl-3-phenyldioxane is sourced from PubChem (CID 134928493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).