4,9,11-trioxatetracyclo[5.3.1.02,6.08,10]undecan-3-one

C8H8O4 — CID 20632532

IUPAC4,9,11-trioxatetracyclo[5.3.1.02,6.08,10]undecan-3-one
SMILESO=C1OCC2C3OC(C4OC34)C12
InChIInChI=1S/C8H8O4/c9-8-3-2(1-10-8)4-6-7(12-6)5(3)11-4/h2-7H,1H2
InChIKeyUAFDSOCDQRHNCL-UHFFFAOYSA-N
MW168.15 g/mol
LogP-0.68
Rot. Bonds

About 4,9,11-trioxatetracyclo[5.3.1.02,6.08,10]undecan-3-one

4,9,11-trioxatetracyclo[5.3.1.02,6.08,10]undecan-3-one (PubChem CID 20632532) has the molecular formula C8H8O4 and a molecular weight of 168.15 g/mol. Its IUPAC name is 4,9,11-trioxatetracyclo[5.3.1.02,6.08,10]undecan-3-one.

Molecular Properties

Compound Name4,9,11-trioxatetracyclo[5.3.1.02,6.08,10]undecan-3-one
PubChem CID20632532
Molecular FormulaC8H8O4
Molecular Weight168.15 g/mol
Exact Mass168.04
IUPAC Name4,9,11-trioxatetracyclo[5.3.1.02,6.08,10]undecan-3-one
SMILESO=C1OCC2C3OC(C4OC34)C12
InChIInChI=1S/C8H8O4/c9-8-3-2(1-10-8)4-6-7(12-6)5(3)11-4/h2-7H,1H2
InChIKeyUAFDSOCDQRHNCL-UHFFFAOYSA-N
XLogP-0.68
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.15
LogP ≤ 5-0.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,9,11-trioxatetracyclo[5.3.1.02,6.08,10]undecan-3-one?
The IUPAC name of 4,9,11-trioxatetracyclo[5.3.1.02,6.08,10]undecan-3-one (CID 20632532) is 4,9,11-trioxatetracyclo[5.3.1.02,6.08,10]undecan-3-one.
What is the SMILES notation for 4,9,11-trioxatetracyclo[5.3.1.02,6.08,10]undecan-3-one?
The canonical SMILES for 4,9,11-trioxatetracyclo[5.3.1.02,6.08,10]undecan-3-one is O=C1OCC2C3OC(C4OC34)C12.
What is the InChIKey of 4,9,11-trioxatetracyclo[5.3.1.02,6.08,10]undecan-3-one?
The InChIKey is UAFDSOCDQRHNCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O4/c9-8-3-2(1-10-8)4-6-7(12-6)5(3)11-4/h2-7H,1H2.
What are the key properties of 4,9,11-trioxatetracyclo[5.3.1.02,6.08,10]undecan-3-one?
4,9,11-trioxatetracyclo[5.3.1.02,6.08,10]undecan-3-one has a molecular weight of 168.15 g/mol, XLogP of -0.68, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,9,11-trioxatetracyclo[5.3.1.02,6.08,10]undecan-3-one is sourced from PubChem (CID 20632532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).