spiro[7-oxabicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one

C9H12O3 — CID 59850797

IUPACspiro[7-oxabicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one
SMILESO=C1CC2(CO1)CC1CCC2O1
InChIInChI=1S/C9H12O3/c10-8-4-9(5-11-8)3-6-1-2-7(9)12-6/h6-7H,1-5H2
InChIKeyIFGBUGVNLKJFIJ-UHFFFAOYSA-N
MW168.19 g/mol
LogP0.87
Rot. Bonds

About spiro[7-oxabicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one

spiro[7-oxabicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one (PubChem CID 59850797) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is spiro[7-oxabicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one.

Molecular Properties

Compound Namespiro[7-oxabicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one
PubChem CID59850797
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Namespiro[7-oxabicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one
SMILESO=C1CC2(CO1)CC1CCC2O1
InChIInChI=1S/C9H12O3/c10-8-4-9(5-11-8)3-6-1-2-7(9)12-6/h6-7H,1-5H2
InChIKeyIFGBUGVNLKJFIJ-UHFFFAOYSA-N
XLogP0.87
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of spiro[7-oxabicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one?
The IUPAC name of spiro[7-oxabicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one (CID 59850797) is spiro[7-oxabicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one.
What is the SMILES notation for spiro[7-oxabicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one?
The canonical SMILES for spiro[7-oxabicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one is O=C1CC2(CO1)CC1CCC2O1.
What is the InChIKey of spiro[7-oxabicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one?
The InChIKey is IFGBUGVNLKJFIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c10-8-4-9(5-11-8)3-6-1-2-7(9)12-6/h6-7H,1-5H2.
What are the key properties of spiro[7-oxabicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one?
spiro[7-oxabicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one has a molecular weight of 168.19 g/mol, XLogP of 0.87, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[7-oxabicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one is sourced from PubChem (CID 59850797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).