(1'S,6'R)-spiro[1,3-dioxolane-2,5'-7-oxabicyclo[4.1.0]hept-3-ene]-2'-one

C8H8O4 — CID 10820989

IUPAC(1'S,6'R)-spiro[1,3-dioxolane-2,5'-7-oxabicyclo[4.1.0]hept-3-ene]-2'-one
SMILESO=C1C=CC2(OCCO2)[C@@H]2O[C@H]12
InChIInChI=1S/C8H8O4/c9-5-1-2-8(7-6(5)12-7)10-3-4-11-8/h1-2,6-7H,3-4H2/t6-,7-/m1/s1
InChIKeyMIXFASWQCXKJOD-RNFRBKRXSA-N
MW168.15 g/mol
LogP-0.36
Rot. Bonds

About (1'S,6'R)-spiro[1,3-dioxolane-2,5'-7-oxabicyclo[4.1.0]hept-3-ene]-2'-one

(1'S,6'R)-spiro[1,3-dioxolane-2,5'-7-oxabicyclo[4.1.0]hept-3-ene]-2'-one (PubChem CID 10820989) has the molecular formula C8H8O4 and a molecular weight of 168.15 g/mol. Its IUPAC name is (1'S,6'R)-spiro[1,3-dioxolane-2,5'-7-oxabicyclo[4.1.0]hept-3-ene]-2'-one.

Molecular Properties

Compound Name(1'S,6'R)-spiro[1,3-dioxolane-2,5'-7-oxabicyclo[4.1.0]hept-3-ene]-2'-one
PubChem CID10820989
Molecular FormulaC8H8O4
Molecular Weight168.15 g/mol
Exact Mass168.04
IUPAC Name(1'S,6'R)-spiro[1,3-dioxolane-2,5'-7-oxabicyclo[4.1.0]hept-3-ene]-2'-one
SMILESO=C1C=CC2(OCCO2)[C@@H]2O[C@H]12
InChIInChI=1S/C8H8O4/c9-5-1-2-8(7-6(5)12-7)10-3-4-11-8/h1-2,6-7H,3-4H2/t6-,7-/m1/s1
InChIKeyMIXFASWQCXKJOD-RNFRBKRXSA-N
XLogP-0.36
TPSA48.06 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 ≤ 5-0.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1'S,6'R)-spiro[1,3-dioxolane-2,5'-7-oxabicyclo[4.1.0]hept-3-ene]-2'-one?
The IUPAC name of (1'S,6'R)-spiro[1,3-dioxolane-2,5'-7-oxabicyclo[4.1.0]hept-3-ene]-2'-one (CID 10820989) is (1'S,6'R)-spiro[1,3-dioxolane-2,5'-7-oxabicyclo[4.1.0]hept-3-ene]-2'-one.
What is the SMILES notation for (1'S,6'R)-spiro[1,3-dioxolane-2,5'-7-oxabicyclo[4.1.0]hept-3-ene]-2'-one?
The canonical SMILES for (1'S,6'R)-spiro[1,3-dioxolane-2,5'-7-oxabicyclo[4.1.0]hept-3-ene]-2'-one is O=C1C=CC2(OCCO2)[C@@H]2O[C@H]12.
What is the InChIKey of (1'S,6'R)-spiro[1,3-dioxolane-2,5'-7-oxabicyclo[4.1.0]hept-3-ene]-2'-one?
The InChIKey is MIXFASWQCXKJOD-RNFRBKRXSA-N. The full InChI is InChI=1S/C8H8O4/c9-5-1-2-8(7-6(5)12-7)10-3-4-11-8/h1-2,6-7H,3-4H2/t6-,7-/m1/s1.
What are the key properties of (1'S,6'R)-spiro[1,3-dioxolane-2,5'-7-oxabicyclo[4.1.0]hept-3-ene]-2'-one?
(1'S,6'R)-spiro[1,3-dioxolane-2,5'-7-oxabicyclo[4.1.0]hept-3-ene]-2'-one has a molecular weight of 168.15 g/mol, XLogP of -0.36, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,6'R)-spiro[1,3-dioxolane-2,5'-7-oxabicyclo[4.1.0]hept-3-ene]-2'-one is sourced from PubChem (CID 10820989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).