(5S)-6-oxabicyclo[3.2.1]oct-2-en-7-one

C7H8O2 — CID 142991530

IUPAC(5S)-6-oxabicyclo[3.2.1]oct-2-en-7-one
SMILESO=C1O[C@H]2CC=CC1C2
InChIInChI=1S/C7H8O2/c8-7-5-2-1-3-6(4-5)9-7/h1-2,5-6H,3-4H2/t5?,6-/m0/s1
InChIKeyLEPIIFKETJFCNZ-GDVGLLTNSA-N
MW124.14 g/mol
LogP0.88
Rot. Bonds

About (5S)-6-oxabicyclo[3.2.1]oct-2-en-7-one

(5S)-6-oxabicyclo[3.2.1]oct-2-en-7-one (PubChem CID 142991530) has the molecular formula C7H8O2 and a molecular weight of 124.14 g/mol. Its IUPAC name is (5S)-6-oxabicyclo[3.2.1]oct-2-en-7-one.

Molecular Properties

Compound Name(5S)-6-oxabicyclo[3.2.1]oct-2-en-7-one
PubChem CID142991530
Molecular FormulaC7H8O2
Molecular Weight124.14 g/mol
Exact Mass124.05
IUPAC Name(5S)-6-oxabicyclo[3.2.1]oct-2-en-7-one
SMILESO=C1O[C@H]2CC=CC1C2
InChIInChI=1S/C7H8O2/c8-7-5-2-1-3-6(4-5)9-7/h1-2,5-6H,3-4H2/t5?,6-/m0/s1
InChIKeyLEPIIFKETJFCNZ-GDVGLLTNSA-N
XLogP0.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.14
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-6-oxabicyclo[3.2.1]oct-2-en-7-one?
The IUPAC name of (5S)-6-oxabicyclo[3.2.1]oct-2-en-7-one (CID 142991530) is (5S)-6-oxabicyclo[3.2.1]oct-2-en-7-one.
What is the SMILES notation for (5S)-6-oxabicyclo[3.2.1]oct-2-en-7-one?
The canonical SMILES for (5S)-6-oxabicyclo[3.2.1]oct-2-en-7-one is O=C1O[C@H]2CC=CC1C2.
What is the InChIKey of (5S)-6-oxabicyclo[3.2.1]oct-2-en-7-one?
The InChIKey is LEPIIFKETJFCNZ-GDVGLLTNSA-N. The full InChI is InChI=1S/C7H8O2/c8-7-5-2-1-3-6(4-5)9-7/h1-2,5-6H,3-4H2/t5?,6-/m0/s1.
What are the key properties of (5S)-6-oxabicyclo[3.2.1]oct-2-en-7-one?
(5S)-6-oxabicyclo[3.2.1]oct-2-en-7-one has a molecular weight of 124.14 g/mol, XLogP of 0.88, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-6-oxabicyclo[3.2.1]oct-2-en-7-one is sourced from PubChem (CID 142991530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).