4'-spiro[1,3-dioxolane-4,5'-bicyclo[2.2.1]hept-2-ene]-1'-ylspiro[bicyclo[2.2.1]hept-2-ene-5,3'-oxolane]-2'-one

C19H22O4 — CID 126699467

IUPAC4'-spiro[1,3-dioxolane-4,5'-bicyclo[2.2.1]hept-2-ene]-1'-ylspiro[bicyclo[2.2.1]hept-2-ene-5,3'-oxolane]-2'-one
SMILESO=C1OCC(C23C=CC(C2)C2(COCO2)C3)C12CC1C=CC2C1
InChIInChI=1S/C19H22O4/c20-16-19(6-12-1-2-13(19)5-12)15(8-22-16)17-4-3-14(7-17)18(9-17)10-21-11-23-18/h1-4,12-15H,5-11H2
InChIKeyDRGREXHNUSXQFD-UHFFFAOYSA-N
MW314.38 g/mol
LogP2.45
Rot. Bonds1

About 4'-spiro[1,3-dioxolane-4,5'-bicyclo[2.2.1]hept-2-ene]-1'-ylspiro[bicyclo[2.2.1]hept-2-ene-5,3'-oxolane]-2'-one

4'-spiro[1,3-dioxolane-4,5'-bicyclo[2.2.1]hept-2-ene]-1'-ylspiro[bicyclo[2.2.1]hept-2-ene-5,3'-oxolane]-2'-one (PubChem CID 126699467) has the molecular formula C19H22O4 and a molecular weight of 314.38 g/mol. Its IUPAC name is 4'-spiro[1,3-dioxolane-4,5'-bicyclo[2.2.1]hept-2-ene]-1'-ylspiro[bicyclo[2.2.1]hept-2-ene-5,3'-oxolane]-2'-one.

Molecular Properties

Compound Name4'-spiro[1,3-dioxolane-4,5'-bicyclo[2.2.1]hept-2-ene]-1'-ylspiro[bicyclo[2.2.1]hept-2-ene-5,3'-oxolane]-2'-one
PubChem CID126699467
Molecular FormulaC19H22O4
Molecular Weight314.38 g/mol
Exact Mass314.15
IUPAC Name4'-spiro[1,3-dioxolane-4,5'-bicyclo[2.2.1]hept-2-ene]-1'-ylspiro[bicyclo[2.2.1]hept-2-ene-5,3'-oxolane]-2'-one
SMILESO=C1OCC(C23C=CC(C2)C2(COCO2)C3)C12CC1C=CC2C1
InChIInChI=1S/C19H22O4/c20-16-19(6-12-1-2-13(19)5-12)15(8-22-16)17-4-3-14(7-17)18(9-17)10-21-11-23-18/h1-4,12-15H,5-11H2
InChIKeyDRGREXHNUSXQFD-UHFFFAOYSA-N
XLogP2.45
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4'-spiro[1,3-dioxolane-4,5'-bicyclo[2.2.1]hept-2-ene]-1'-ylspiro[bicyclo[2.2.1]hept-2-ene-5,3'-oxolane]-2'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4'-spiro[1,3-dioxolane-4,5'-bicyclo[2.2.1]hept-2-ene]-1'-ylspiro[bicyclo[2.2.1]hept-2-ene-5,3'-oxolane]-2'-one?
The IUPAC name of 4'-spiro[1,3-dioxolane-4,5'-bicyclo[2.2.1]hept-2-ene]-1'-ylspiro[bicyclo[2.2.1]hept-2-ene-5,3'-oxolane]-2'-one (CID 126699467) is 4'-spiro[1,3-dioxolane-4,5'-bicyclo[2.2.1]hept-2-ene]-1'-ylspiro[bicyclo[2.2.1]hept-2-ene-5,3'-oxolane]-2'-one.
What is the SMILES notation for 4'-spiro[1,3-dioxolane-4,5'-bicyclo[2.2.1]hept-2-ene]-1'-ylspiro[bicyclo[2.2.1]hept-2-ene-5,3'-oxolane]-2'-one?
The canonical SMILES for 4'-spiro[1,3-dioxolane-4,5'-bicyclo[2.2.1]hept-2-ene]-1'-ylspiro[bicyclo[2.2.1]hept-2-ene-5,3'-oxolane]-2'-one is O=C1OCC(C23C=CC(C2)C2(COCO2)C3)C12CC1C=CC2C1.
What is the InChIKey of 4'-spiro[1,3-dioxolane-4,5'-bicyclo[2.2.1]hept-2-ene]-1'-ylspiro[bicyclo[2.2.1]hept-2-ene-5,3'-oxolane]-2'-one?
The InChIKey is DRGREXHNUSXQFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O4/c20-16-19(6-12-1-2-13(19)5-12)15(8-22-16)17-4-3-14(7-17)18(9-17)10-21-11-23-18/h1-4,12-15H,5-11H2.
What are the key properties of 4'-spiro[1,3-dioxolane-4,5'-bicyclo[2.2.1]hept-2-ene]-1'-ylspiro[bicyclo[2.2.1]hept-2-ene-5,3'-oxolane]-2'-one?
4'-spiro[1,3-dioxolane-4,5'-bicyclo[2.2.1]hept-2-ene]-1'-ylspiro[bicyclo[2.2.1]hept-2-ene-5,3'-oxolane]-2'-one has a molecular weight of 314.38 g/mol, XLogP of 2.45, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4'-spiro[1,3-dioxolane-4,5'-bicyclo[2.2.1]hept-2-ene]-1'-ylspiro[bicyclo[2.2.1]hept-2-ene-5,3'-oxolane]-2'-one is sourced from PubChem (CID 126699467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).