1,2,3,8-tetraoxacyclohexaconta-5,35-diene-4,7,34,37-tetrone

C56H100O8 — CID 173324519

IUPAC1,2,3,8-tetraoxacyclohexaconta-5,35-diene-4,7,34,37-tetrone
SMILESO=C1C=CC(=O)CCCCCCCCCCCCCCCCCCCCCCCOOOC(=O)C=CC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCC1
InChIInChI=1S/C56H100O8/c57-53-45-41-37-33-29-25-21-17-13-9-5-2-1-3-7-11-15-19-23-27-31-35-39-43-51-61-55(59)49-50-56(60)63-64-62-52-44-40-36-32-28-24-20-16-12-8-4-6-10-14-18-22-26-30-34-38-42-46-54(58)48-47-53/h47-50H,1-46,51-52H2
InChIKeyUTQTVWQAJLPGKU-UHFFFAOYSA-N
MW901.41 g/mol
LogP17.14
Rot. Bonds

About 1,2,3,8-tetraoxacyclohexaconta-5,35-diene-4,7,34,37-tetrone

1,2,3,8-tetraoxacyclohexaconta-5,35-diene-4,7,34,37-tetrone (PubChem CID 173324519) has the molecular formula C56H100O8 and a molecular weight of 901.41 g/mol. Its IUPAC name is 1,2,3,8-tetraoxacyclohexaconta-5,35-diene-4,7,34,37-tetrone.

Molecular Properties

Compound Name1,2,3,8-tetraoxacyclohexaconta-5,35-diene-4,7,34,37-tetrone
PubChem CID173324519
Molecular FormulaC56H100O8
Molecular Weight901.41 g/mol
Exact Mass900.74
IUPAC Name1,2,3,8-tetraoxacyclohexaconta-5,35-diene-4,7,34,37-tetrone
SMILESO=C1C=CC(=O)CCCCCCCCCCCCCCCCCCCCCCCOOOC(=O)C=CC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCC1
InChIInChI=1S/C56H100O8/c57-53-45-41-37-33-29-25-21-17-13-9-5-2-1-3-7-11-15-19-23-27-31-35-39-43-51-61-55(59)49-50-56(60)63-64-62-52-44-40-36-32-28-24-20-16-12-8-4-6-10-14-18-22-26-30-34-38-42-46-54(58)48-47-53/h47-50H,1-46,51-52H2
InChIKeyUTQTVWQAJLPGKU-UHFFFAOYSA-N
XLogP17.14
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500901.41
LogP ≤ 517.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,8-tetraoxacyclohexaconta-5,35-diene-4,7,34,37-tetrone?
The IUPAC name of 1,2,3,8-tetraoxacyclohexaconta-5,35-diene-4,7,34,37-tetrone (CID 173324519) is 1,2,3,8-tetraoxacyclohexaconta-5,35-diene-4,7,34,37-tetrone.
What is the SMILES notation for 1,2,3,8-tetraoxacyclohexaconta-5,35-diene-4,7,34,37-tetrone?
The canonical SMILES for 1,2,3,8-tetraoxacyclohexaconta-5,35-diene-4,7,34,37-tetrone is O=C1C=CC(=O)CCCCCCCCCCCCCCCCCCCCCCCOOOC(=O)C=CC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCC1.
What is the InChIKey of 1,2,3,8-tetraoxacyclohexaconta-5,35-diene-4,7,34,37-tetrone?
The InChIKey is UTQTVWQAJLPGKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H100O8/c57-53-45-41-37-33-29-25-21-17-13-9-5-2-1-3-7-11-15-19-23-27-31-35-39-43-51-61-55(59)49-50-56(60)63-64-62-52-44-40-36-32-28-24-20-16-12-8-4-6-10-14-18-22-26-30-34-38-42-46-54(58)48-47-53/h47-50H,1-46,51-52H2.
What are the key properties of 1,2,3,8-tetraoxacyclohexaconta-5,35-diene-4,7,34,37-tetrone?
1,2,3,8-tetraoxacyclohexaconta-5,35-diene-4,7,34,37-tetrone has a molecular weight of 901.41 g/mol, XLogP of 17.14, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,8-tetraoxacyclohexaconta-5,35-diene-4,7,34,37-tetrone is sourced from PubChem (CID 173324519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).