3-hydroperoxy-4,4-dimethyl-3,5,5-triphenyldioxolane

C23H22O4 — CID 10690019

IUPAC3-hydroperoxy-4,4-dimethyl-3,5,5-triphenyldioxolane
SMILESCC1(C)C(OO)(c2ccccc2)OOC1(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H22O4/c1-21(2)22(18-12-6-3-7-13-18,19-14-8-4-9-15-19)26-27-23(21,25-24)20-16-10-5-11-17-20/h3-17,24H,1-2H3
InChIKeySOFDNGDPZASKIX-UHFFFAOYSA-N
MW362.43 g/mol
LogP5.26
Rot. Bonds4

About 3-hydroperoxy-4,4-dimethyl-3,5,5-triphenyldioxolane

3-hydroperoxy-4,4-dimethyl-3,5,5-triphenyldioxolane (PubChem CID 10690019) has the molecular formula C23H22O4 and a molecular weight of 362.43 g/mol. Its IUPAC name is 3-hydroperoxy-4,4-dimethyl-3,5,5-triphenyldioxolane.

Molecular Properties

Compound Name3-hydroperoxy-4,4-dimethyl-3,5,5-triphenyldioxolane
PubChem CID10690019
Molecular FormulaC23H22O4
Molecular Weight362.43 g/mol
Exact Mass362.15
IUPAC Name3-hydroperoxy-4,4-dimethyl-3,5,5-triphenyldioxolane
SMILESCC1(C)C(OO)(c2ccccc2)OOC1(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H22O4/c1-21(2)22(18-12-6-3-7-13-18,19-14-8-4-9-15-19)26-27-23(21,25-24)20-16-10-5-11-17-20/h3-17,24H,1-2H3
InChIKeySOFDNGDPZASKIX-UHFFFAOYSA-N
XLogP5.26
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.43
LogP ≤ 55.26
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

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3,5-dihydroperoxy-3-methyl-5-phenyldioxolane
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3-hydroperoxy-3,4,4,5-tetramethyl-5-phenylpyrazole
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3,3-diphenoxy-4,4-diphenyldioxetane
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(2,2,3-trimethyl-4,4-diphenyloxetan-3-yl)methanol
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methyl 3-hydroxy-4,4-dimethyl-5-oxo-2,2-diphenyloxolane-3-carboxylate
CID 14077313
3-bromo-5-hydroperoxy-4,4-dimethyl-3,5-diphenylpyrazole
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2-methyl-4,4,5,5-tetraphenyl-1,3,2-dioxalumolane
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[(2R)-2-methyl-3,3-diphenyloxiran-2-yl]-phenylmethanone
CID 100931886
(2-methyl-3,3-diphenyloxiran-2-yl)-phenylmethanone
CID 15402871
1,3,3,4,6,6-hexamethyl-2,5-diphenyltricyclo[3.1.0.02,4]hexane
CID 134979823
(2S,3S,3aS,5S,6S,6aS)-3,6-dimethyl-2,3a,5,6a-tetraphenyl-3,6-dihydrofuro[3,2-b]furan-2,5-diol
CID 15650117

Frequently Asked Questions

What is the IUPAC name of 3-hydroperoxy-4,4-dimethyl-3,5,5-triphenyldioxolane?
The IUPAC name of 3-hydroperoxy-4,4-dimethyl-3,5,5-triphenyldioxolane (CID 10690019) is 3-hydroperoxy-4,4-dimethyl-3,5,5-triphenyldioxolane.
What is the SMILES notation for 3-hydroperoxy-4,4-dimethyl-3,5,5-triphenyldioxolane?
The canonical SMILES for 3-hydroperoxy-4,4-dimethyl-3,5,5-triphenyldioxolane is CC1(C)C(OO)(c2ccccc2)OOC1(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-hydroperoxy-4,4-dimethyl-3,5,5-triphenyldioxolane?
The InChIKey is SOFDNGDPZASKIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O4/c1-21(2)22(18-12-6-3-7-13-18,19-14-8-4-9-15-19)26-27-23(21,25-24)20-16-10-5-11-17-20/h3-17,24H,1-2H3.
What are the key properties of 3-hydroperoxy-4,4-dimethyl-3,5,5-triphenyldioxolane?
3-hydroperoxy-4,4-dimethyl-3,5,5-triphenyldioxolane has a molecular weight of 362.43 g/mol, XLogP of 5.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroperoxy-4,4-dimethyl-3,5,5-triphenyldioxolane is sourced from PubChem (CID 10690019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).