(3R,6R)-6-(2-hydroperoxypropan-2-yl)-3-methyl-3-(4-methylphenyl)dioxane

C15H22O4 — CID 11108295

IUPAC(3R,6R)-6-(2-hydroperoxypropan-2-yl)-3-methyl-3-(4-methylphenyl)dioxane
SMILESCc1ccc([C@@]2(C)CC[C@H](C(C)(C)OO)OO2)cc1
InChIInChI=1S/C15H22O4/c1-11-5-7-12(8-6-11)15(4)10-9-13(17-19-15)14(2,3)18-16/h5-8,13,16H,9-10H2,1-4H3/t13-,15-/m1/s1
InChIKeyKNCWDEQIPPNDSE-UKRRQHHQSA-N
MW266.34 g/mol
LogP3.59
Rot. Bonds3

About (3R,6R)-6-(2-hydroperoxypropan-2-yl)-3-methyl-3-(4-methylphenyl)dioxane

(3R,6R)-6-(2-hydroperoxypropan-2-yl)-3-methyl-3-(4-methylphenyl)dioxane (PubChem CID 11108295) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is (3R,6R)-6-(2-hydroperoxypropan-2-yl)-3-methyl-3-(4-methylphenyl)dioxane.

Molecular Properties

Compound Name(3R,6R)-6-(2-hydroperoxypropan-2-yl)-3-methyl-3-(4-methylphenyl)dioxane
PubChem CID11108295
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name(3R,6R)-6-(2-hydroperoxypropan-2-yl)-3-methyl-3-(4-methylphenyl)dioxane
SMILESCc1ccc([C@@]2(C)CC[C@H](C(C)(C)OO)OO2)cc1
InChIInChI=1S/C15H22O4/c1-11-5-7-12(8-6-11)15(4)10-9-13(17-19-15)14(2,3)18-16/h5-8,13,16H,9-10H2,1-4H3/t13-,15-/m1/s1
InChIKeyKNCWDEQIPPNDSE-UKRRQHHQSA-N
XLogP3.59
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 53.59
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

(3R,6S)-6-(2-hydroperoxypropan-2-yl)-3-methyl-3-(4-methylphenyl)dioxane
CID 11097484
6-(2-hydroperoxypropan-2-yl)-3-methyl-3-phenyldioxane
CID 11149419
(3R)-6-(2-hydroperoxypropan-2-yl)-3-methyl-3-phenyldioxane
CID 134928493
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
(4R)-4-iodo-2-methyl-2-(4-methylphenyl)oxane
CID 101398693
2-methyl-2-(4-methylphenyl)oxane
CID 132966146
2,2,5-trimethyl-5-(4-methylphenyl)-1,4-dioxane
CID 163509320
2-methyl-2-[4-(2-methyloxetan-2-yl)phenyl]oxetane
CID 66751710
2,2-bis(4-methylphenyl)oxirane
CID 12692604
1-(4-methylphenyl)bicyclo[2.2.2]octane
CID 58390113
1-methyl-4-(1,4,4-trimethylcyclohexyl)benzene
CID 140825666
(1S,4R,5S,6S)-5,6-dimethyl-1,4-bis(4-methylphenyl)-2,3-dioxabicyclo[2.2.2]octane
CID 10639592

Frequently Asked Questions

What is the IUPAC name of (3R,6R)-6-(2-hydroperoxypropan-2-yl)-3-methyl-3-(4-methylphenyl)dioxane?
The IUPAC name of (3R,6R)-6-(2-hydroperoxypropan-2-yl)-3-methyl-3-(4-methylphenyl)dioxane (CID 11108295) is (3R,6R)-6-(2-hydroperoxypropan-2-yl)-3-methyl-3-(4-methylphenyl)dioxane.
What is the SMILES notation for (3R,6R)-6-(2-hydroperoxypropan-2-yl)-3-methyl-3-(4-methylphenyl)dioxane?
The canonical SMILES for (3R,6R)-6-(2-hydroperoxypropan-2-yl)-3-methyl-3-(4-methylphenyl)dioxane is Cc1ccc([C@@]2(C)CC[C@H](C(C)(C)OO)OO2)cc1.
What is the InChIKey of (3R,6R)-6-(2-hydroperoxypropan-2-yl)-3-methyl-3-(4-methylphenyl)dioxane?
The InChIKey is KNCWDEQIPPNDSE-UKRRQHHQSA-N. The full InChI is InChI=1S/C15H22O4/c1-11-5-7-12(8-6-11)15(4)10-9-13(17-19-15)14(2,3)18-16/h5-8,13,16H,9-10H2,1-4H3/t13-,15-/m1/s1.
What are the key properties of (3R,6R)-6-(2-hydroperoxypropan-2-yl)-3-methyl-3-(4-methylphenyl)dioxane?
(3R,6R)-6-(2-hydroperoxypropan-2-yl)-3-methyl-3-(4-methylphenyl)dioxane has a molecular weight of 266.34 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R)-6-(2-hydroperoxypropan-2-yl)-3-methyl-3-(4-methylphenyl)dioxane is sourced from PubChem (CID 11108295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).