spiro[7-oxabicyclo[2.2.1]heptane-2,3'-oxetane]-2',4'-dione

C8H8O4 — CID 174808889

IUPACspiro[7-oxabicyclo[2.2.1]heptane-2,3'-oxetane]-2',4'-dione
SMILESO=C1OC(=O)C12CC1CCC2O1
InChIInChI=1S/C8H8O4/c9-6-8(7(10)12-6)3-4-1-2-5(8)11-4/h4-5H,1-3H2
InChIKeyYEWWZLAFQALEDO-UHFFFAOYSA-N
MW168.15 g/mol
LogP0.01
Rot. Bonds

About spiro[7-oxabicyclo[2.2.1]heptane-2,3'-oxetane]-2',4'-dione

spiro[7-oxabicyclo[2.2.1]heptane-2,3'-oxetane]-2',4'-dione (PubChem CID 174808889) has the molecular formula C8H8O4 and a molecular weight of 168.15 g/mol. Its IUPAC name is spiro[7-oxabicyclo[2.2.1]heptane-2,3'-oxetane]-2',4'-dione.

Molecular Properties

Compound Namespiro[7-oxabicyclo[2.2.1]heptane-2,3'-oxetane]-2',4'-dione
PubChem CID174808889
Molecular FormulaC8H8O4
Molecular Weight168.15 g/mol
Exact Mass168.04
IUPAC Namespiro[7-oxabicyclo[2.2.1]heptane-2,3'-oxetane]-2',4'-dione
SMILESO=C1OC(=O)C12CC1CCC2O1
InChIInChI=1S/C8H8O4/c9-6-8(7(10)12-6)3-4-1-2-5(8)11-4/h4-5H,1-3H2
InChIKeyYEWWZLAFQALEDO-UHFFFAOYSA-N
XLogP0.01
TPSA52.60 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 ≤ 50.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Disodium cantharidin
CID 121474
Methyl 7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 304351
rac-(1R,2R,4S)-2-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 96995808
Methyl 2-(trifluoromethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 57959321
Methyl exo-7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 12660054
Methyl endo-7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 12660056
dimethyl (1S,4R)-7-oxabicyclo[2.2.1]heptane-2,2-dicarboxylate
CID 135041565
2-(2-Fluoroethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 80696917
2-(3-Fluoropropyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 81110239
Endo-methyl 7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 12660052
7-Oxabicyclo[2.2.1]heptane-2-carboxylic acid, methyl ester, exo-
CID 12660053
disodium;(1S,2S,3R,4R)-2,3-dimethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 3035329

Frequently Asked Questions

What is the IUPAC name of spiro[7-oxabicyclo[2.2.1]heptane-2,3'-oxetane]-2',4'-dione?
The IUPAC name of spiro[7-oxabicyclo[2.2.1]heptane-2,3'-oxetane]-2',4'-dione (CID 174808889) is spiro[7-oxabicyclo[2.2.1]heptane-2,3'-oxetane]-2',4'-dione.
What is the SMILES notation for spiro[7-oxabicyclo[2.2.1]heptane-2,3'-oxetane]-2',4'-dione?
The canonical SMILES for spiro[7-oxabicyclo[2.2.1]heptane-2,3'-oxetane]-2',4'-dione is O=C1OC(=O)C12CC1CCC2O1.
What is the InChIKey of spiro[7-oxabicyclo[2.2.1]heptane-2,3'-oxetane]-2',4'-dione?
The InChIKey is YEWWZLAFQALEDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O4/c9-6-8(7(10)12-6)3-4-1-2-5(8)11-4/h4-5H,1-3H2.
What are the key properties of spiro[7-oxabicyclo[2.2.1]heptane-2,3'-oxetane]-2',4'-dione?
spiro[7-oxabicyclo[2.2.1]heptane-2,3'-oxetane]-2',4'-dione has a molecular weight of 168.15 g/mol, XLogP of 0.01, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[7-oxabicyclo[2.2.1]heptane-2,3'-oxetane]-2',4'-dione is sourced from PubChem (CID 174808889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).