spiro[3-oxabicyclo[3.2.1]octane-6,3'-oxolane]-2,2',4,5'-tetrone

C10H8O6 — CID 59768862

IUPACspiro[3-oxabicyclo[3.2.1]octane-6,3'-oxolane]-2,2',4,5'-tetrone
SMILESO=C1CC2(CC3CC2C(=O)OC3=O)C(=O)O1
InChIInChI=1S/C10H8O6/c11-6-3-10(9(14)15-6)2-4-1-5(10)8(13)16-7(4)12/h4-5H,1-3H2
InChIKeyGSRQVLBTZKEKRQ-UHFFFAOYSA-N
MW224.17 g/mol
LogP-0.44
Rot. Bonds

About spiro[3-oxabicyclo[3.2.1]octane-6,3'-oxolane]-2,2',4,5'-tetrone

spiro[3-oxabicyclo[3.2.1]octane-6,3'-oxolane]-2,2',4,5'-tetrone (PubChem CID 59768862) has the molecular formula C10H8O6 and a molecular weight of 224.17 g/mol. Its IUPAC name is spiro[3-oxabicyclo[3.2.1]octane-6,3'-oxolane]-2,2',4,5'-tetrone.

Molecular Properties

Compound Namespiro[3-oxabicyclo[3.2.1]octane-6,3'-oxolane]-2,2',4,5'-tetrone
PubChem CID59768862
Molecular FormulaC10H8O6
Molecular Weight224.17 g/mol
Exact Mass224.03
IUPAC Namespiro[3-oxabicyclo[3.2.1]octane-6,3'-oxolane]-2,2',4,5'-tetrone
SMILESO=C1CC2(CC3CC2C(=O)OC3=O)C(=O)O1
InChIInChI=1S/C10H8O6/c11-6-3-10(9(14)15-6)2-4-1-5(10)8(13)16-7(4)12/h4-5H,1-3H2
InChIKeyGSRQVLBTZKEKRQ-UHFFFAOYSA-N
XLogP-0.44
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.17
LogP ≤ 5-0.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of spiro[3-oxabicyclo[3.2.1]octane-6,3'-oxolane]-2,2',4,5'-tetrone?
The IUPAC name of spiro[3-oxabicyclo[3.2.1]octane-6,3'-oxolane]-2,2',4,5'-tetrone (CID 59768862) is spiro[3-oxabicyclo[3.2.1]octane-6,3'-oxolane]-2,2',4,5'-tetrone.
What is the SMILES notation for spiro[3-oxabicyclo[3.2.1]octane-6,3'-oxolane]-2,2',4,5'-tetrone?
The canonical SMILES for spiro[3-oxabicyclo[3.2.1]octane-6,3'-oxolane]-2,2',4,5'-tetrone is O=C1CC2(CC3CC2C(=O)OC3=O)C(=O)O1.
What is the InChIKey of spiro[3-oxabicyclo[3.2.1]octane-6,3'-oxolane]-2,2',4,5'-tetrone?
The InChIKey is GSRQVLBTZKEKRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O6/c11-6-3-10(9(14)15-6)2-4-1-5(10)8(13)16-7(4)12/h4-5H,1-3H2.
What are the key properties of spiro[3-oxabicyclo[3.2.1]octane-6,3'-oxolane]-2,2',4,5'-tetrone?
spiro[3-oxabicyclo[3.2.1]octane-6,3'-oxolane]-2,2',4,5'-tetrone has a molecular weight of 224.17 g/mol, XLogP of -0.44, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[3-oxabicyclo[3.2.1]octane-6,3'-oxolane]-2,2',4,5'-tetrone is sourced from PubChem (CID 59768862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).