(5R,14S)-5,14-ditert-butyl-7,8,15,16-tetraoxadispiro[5.2.59.26]hexadecane

C20H36O4 — CID 10521142

IUPAC(5R,14S)-5,14-ditert-butyl-7,8,15,16-tetraoxadispiro[5.2.59.26]hexadecane
SMILESCC(C)(C)[C@H]1CCCCC12OOC1(CCCC[C@H]1C(C)(C)C)OO2
InChIInChI=1S/C20H36O4/c1-17(2,3)15-11-7-9-13-19(15)21-23-20(24-22-19)14-10-8-12-16(20)18(4,5)6/h15-16H,7-14H2,1-6H3/t15-,16+,19?,20?
InChIKeyCBXXHNSMEWPJJG-BANKROOTSA-N
MW340.50 g/mol
LogP5.76
Rot. Bonds

About (5R,14S)-5,14-ditert-butyl-7,8,15,16-tetraoxadispiro[5.2.59.26]hexadecane

(5R,14S)-5,14-ditert-butyl-7,8,15,16-tetraoxadispiro[5.2.59.26]hexadecane (PubChem CID 10521142) has the molecular formula C20H36O4 and a molecular weight of 340.50 g/mol. Its IUPAC name is (5R,14S)-5,14-ditert-butyl-7,8,15,16-tetraoxadispiro[5.2.59.26]hexadecane.

Molecular Properties

Compound Name(5R,14S)-5,14-ditert-butyl-7,8,15,16-tetraoxadispiro[5.2.59.26]hexadecane
PubChem CID10521142
Molecular FormulaC20H36O4
Molecular Weight340.50 g/mol
Exact Mass340.26
IUPAC Name(5R,14S)-5,14-ditert-butyl-7,8,15,16-tetraoxadispiro[5.2.59.26]hexadecane
SMILESCC(C)(C)[C@H]1CCCCC12OOC1(CCCC[C@H]1C(C)(C)C)OO2
InChIInChI=1S/C20H36O4/c1-17(2,3)15-11-7-9-13-19(15)21-23-20(24-22-19)14-10-8-12-16(20)18(4,5)6/h15-16H,7-14H2,1-6H3/t15-,16+,19?,20?
InChIKeyCBXXHNSMEWPJJG-BANKROOTSA-N
XLogP5.76
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.50
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R,14S)-5,14-ditert-butyl-7,8,15,16-tetraoxadispiro[5.2.59.26]hexadecane?
The IUPAC name of (5R,14S)-5,14-ditert-butyl-7,8,15,16-tetraoxadispiro[5.2.59.26]hexadecane (CID 10521142) is (5R,14S)-5,14-ditert-butyl-7,8,15,16-tetraoxadispiro[5.2.59.26]hexadecane.
What is the SMILES notation for (5R,14S)-5,14-ditert-butyl-7,8,15,16-tetraoxadispiro[5.2.59.26]hexadecane?
The canonical SMILES for (5R,14S)-5,14-ditert-butyl-7,8,15,16-tetraoxadispiro[5.2.59.26]hexadecane is CC(C)(C)[C@H]1CCCCC12OOC1(CCCC[C@H]1C(C)(C)C)OO2.
What is the InChIKey of (5R,14S)-5,14-ditert-butyl-7,8,15,16-tetraoxadispiro[5.2.59.26]hexadecane?
The InChIKey is CBXXHNSMEWPJJG-BANKROOTSA-N. The full InChI is InChI=1S/C20H36O4/c1-17(2,3)15-11-7-9-13-19(15)21-23-20(24-22-19)14-10-8-12-16(20)18(4,5)6/h15-16H,7-14H2,1-6H3/t15-,16+,19?,20?.
What are the key properties of (5R,14S)-5,14-ditert-butyl-7,8,15,16-tetraoxadispiro[5.2.59.26]hexadecane?
(5R,14S)-5,14-ditert-butyl-7,8,15,16-tetraoxadispiro[5.2.59.26]hexadecane has a molecular weight of 340.50 g/mol, XLogP of 5.76, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,14S)-5,14-ditert-butyl-7,8,15,16-tetraoxadispiro[5.2.59.26]hexadecane is sourced from PubChem (CID 10521142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).