11-tert-butyl-3-phenyl-7,14,15-trioxadispiro[5.1.58.26]pentadecane

C22H32O3 — CID 11427923

IUPAC11-tert-butyl-3-phenyl-7,14,15-trioxadispiro[5.1.58.26]pentadecane
SMILESCC(C)(C)C1CCC2(CC1)OOC1(CCC(c3ccccc3)CC1)O2
InChIInChI=1S/C22H32O3/c1-20(2,3)19-11-15-22(16-12-19)23-21(24-25-22)13-9-18(10-14-21)17-7-5-4-6-8-17/h4-8,18-19H,9-16H2,1-3H3
InChIKeyVACAYQVETLMVLL-UHFFFAOYSA-N
MW344.50 g/mol
LogP5.95
Rot. Bonds1

About 11-tert-butyl-3-phenyl-7,14,15-trioxadispiro[5.1.58.26]pentadecane

11-tert-butyl-3-phenyl-7,14,15-trioxadispiro[5.1.58.26]pentadecane (PubChem CID 11427923) has the molecular formula C22H32O3 and a molecular weight of 344.50 g/mol. Its IUPAC name is 11-tert-butyl-3-phenyl-7,14,15-trioxadispiro[5.1.58.26]pentadecane.

Molecular Properties

Compound Name11-tert-butyl-3-phenyl-7,14,15-trioxadispiro[5.1.58.26]pentadecane
PubChem CID11427923
Molecular FormulaC22H32O3
Molecular Weight344.50 g/mol
Exact Mass344.24
IUPAC Name11-tert-butyl-3-phenyl-7,14,15-trioxadispiro[5.1.58.26]pentadecane
SMILESCC(C)(C)C1CCC2(CC1)OOC1(CCC(c3ccccc3)CC1)O2
InChIInChI=1S/C22H32O3/c1-20(2,3)19-11-15-22(16-12-19)23-21(24-25-22)13-9-18(10-14-21)17-7-5-4-6-8-17/h4-8,18-19H,9-16H2,1-3H3
InChIKeyVACAYQVETLMVLL-UHFFFAOYSA-N
XLogP5.95
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.50
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 11-tert-butyl-3-phenyl-7,14,15-trioxadispiro[5.1.58.26]pentadecane?
The IUPAC name of 11-tert-butyl-3-phenyl-7,14,15-trioxadispiro[5.1.58.26]pentadecane (CID 11427923) is 11-tert-butyl-3-phenyl-7,14,15-trioxadispiro[5.1.58.26]pentadecane.
What is the SMILES notation for 11-tert-butyl-3-phenyl-7,14,15-trioxadispiro[5.1.58.26]pentadecane?
The canonical SMILES for 11-tert-butyl-3-phenyl-7,14,15-trioxadispiro[5.1.58.26]pentadecane is CC(C)(C)C1CCC2(CC1)OOC1(CCC(c3ccccc3)CC1)O2.
What is the InChIKey of 11-tert-butyl-3-phenyl-7,14,15-trioxadispiro[5.1.58.26]pentadecane?
The InChIKey is VACAYQVETLMVLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O3/c1-20(2,3)19-11-15-22(16-12-19)23-21(24-25-22)13-9-18(10-14-21)17-7-5-4-6-8-17/h4-8,18-19H,9-16H2,1-3H3.
What are the key properties of 11-tert-butyl-3-phenyl-7,14,15-trioxadispiro[5.1.58.26]pentadecane?
11-tert-butyl-3-phenyl-7,14,15-trioxadispiro[5.1.58.26]pentadecane has a molecular weight of 344.50 g/mol, XLogP of 5.95, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-tert-butyl-3-phenyl-7,14,15-trioxadispiro[5.1.58.26]pentadecane is sourced from PubChem (CID 11427923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).