6-(3-iodopropoxy)spiro[7-oxabicyclo[2.2.1]heptane-2,3'-oxolane]-2'-one

C12H17IO4 — CID 129034724

IUPAC6-(3-iodopropoxy)spiro[7-oxabicyclo[2.2.1]heptane-2,3'-oxolane]-2'-one
SMILESO=C1OCCC12CC1CC(OCCCI)C2O1
InChIInChI=1S/C12H17IO4/c13-3-1-4-15-9-6-8-7-12(10(9)17-8)2-5-16-11(12)14/h8-10H,1-7H2
InChIKeyYKSFRAYRRIBJJC-UHFFFAOYSA-N
MW352.17 g/mol
LogP1.69
Rot. Bonds4

About 6-(3-iodopropoxy)spiro[7-oxabicyclo[2.2.1]heptane-2,3'-oxolane]-2'-one

6-(3-iodopropoxy)spiro[7-oxabicyclo[2.2.1]heptane-2,3'-oxolane]-2'-one (PubChem CID 129034724) has the molecular formula C12H17IO4 and a molecular weight of 352.17 g/mol. Its IUPAC name is 6-(3-iodopropoxy)spiro[7-oxabicyclo[2.2.1]heptane-2,3'-oxolane]-2'-one.

Molecular Properties

Compound Name6-(3-iodopropoxy)spiro[7-oxabicyclo[2.2.1]heptane-2,3'-oxolane]-2'-one
PubChem CID129034724
Molecular FormulaC12H17IO4
Molecular Weight352.17 g/mol
Exact Mass352.02
IUPAC Name6-(3-iodopropoxy)spiro[7-oxabicyclo[2.2.1]heptane-2,3'-oxolane]-2'-one
SMILESO=C1OCCC12CC1CC(OCCCI)C2O1
InChIInChI=1S/C12H17IO4/c13-3-1-4-15-9-6-8-7-12(10(9)17-8)2-5-16-11(12)14/h8-10H,1-7H2
InChIKeyYKSFRAYRRIBJJC-UHFFFAOYSA-N
XLogP1.69
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.17
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(3-iodopropoxy)spiro[7-oxabicyclo[2.2.1]heptane-2,3'-oxolane]-2'-one?
The IUPAC name of 6-(3-iodopropoxy)spiro[7-oxabicyclo[2.2.1]heptane-2,3'-oxolane]-2'-one (CID 129034724) is 6-(3-iodopropoxy)spiro[7-oxabicyclo[2.2.1]heptane-2,3'-oxolane]-2'-one.
What is the SMILES notation for 6-(3-iodopropoxy)spiro[7-oxabicyclo[2.2.1]heptane-2,3'-oxolane]-2'-one?
The canonical SMILES for 6-(3-iodopropoxy)spiro[7-oxabicyclo[2.2.1]heptane-2,3'-oxolane]-2'-one is O=C1OCCC12CC1CC(OCCCI)C2O1.
What is the InChIKey of 6-(3-iodopropoxy)spiro[7-oxabicyclo[2.2.1]heptane-2,3'-oxolane]-2'-one?
The InChIKey is YKSFRAYRRIBJJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17IO4/c13-3-1-4-15-9-6-8-7-12(10(9)17-8)2-5-16-11(12)14/h8-10H,1-7H2.
What are the key properties of 6-(3-iodopropoxy)spiro[7-oxabicyclo[2.2.1]heptane-2,3'-oxolane]-2'-one?
6-(3-iodopropoxy)spiro[7-oxabicyclo[2.2.1]heptane-2,3'-oxolane]-2'-one has a molecular weight of 352.17 g/mol, XLogP of 1.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-iodopropoxy)spiro[7-oxabicyclo[2.2.1]heptane-2,3'-oxolane]-2'-one is sourced from PubChem (CID 129034724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).