(1S)-2-oxabicyclo[2.2.1]hept-5-ene

C6H8O — CID 57115628

IUPAC(1S)-2-oxabicyclo[2.2.1]hept-5-ene
SMILESC1=C[C@@H]2CC1CO2
InChIInChI=1S/C6H8O/c1-2-6-3-5(1)4-7-6/h1-2,5-6H,3-4H2/t5?,6-/m1/s1
InChIKeyRBRGWYHSVYKUQT-PRJDIBJQSA-N
MW96.13 g/mol
LogP0.96
Rot. Bonds

About (1S)-2-oxabicyclo[2.2.1]hept-5-ene

(1S)-2-oxabicyclo[2.2.1]hept-5-ene (PubChem CID 57115628) has the molecular formula C6H8O and a molecular weight of 96.13 g/mol. Its IUPAC name is (1S)-2-oxabicyclo[2.2.1]hept-5-ene.

Molecular Properties

Compound Name(1S)-2-oxabicyclo[2.2.1]hept-5-ene
PubChem CID57115628
Molecular FormulaC6H8O
Molecular Weight96.13 g/mol
Exact Mass96.06
IUPAC Name(1S)-2-oxabicyclo[2.2.1]hept-5-ene
SMILESC1=C[C@@H]2CC1CO2
InChIInChI=1S/C6H8O/c1-2-6-3-5(1)4-7-6/h1-2,5-6H,3-4H2/t5?,6-/m1/s1
InChIKeyRBRGWYHSVYKUQT-PRJDIBJQSA-N
XLogP0.96
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50096.13
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (1S)-2-oxabicyclo[2.2.1]hept-5-ene?
The IUPAC name of (1S)-2-oxabicyclo[2.2.1]hept-5-ene (CID 57115628) is (1S)-2-oxabicyclo[2.2.1]hept-5-ene.
What is the SMILES notation for (1S)-2-oxabicyclo[2.2.1]hept-5-ene?
The canonical SMILES for (1S)-2-oxabicyclo[2.2.1]hept-5-ene is C1=C[C@@H]2CC1CO2.
What is the InChIKey of (1S)-2-oxabicyclo[2.2.1]hept-5-ene?
The InChIKey is RBRGWYHSVYKUQT-PRJDIBJQSA-N. The full InChI is InChI=1S/C6H8O/c1-2-6-3-5(1)4-7-6/h1-2,5-6H,3-4H2/t5?,6-/m1/s1.
What are the key properties of (1S)-2-oxabicyclo[2.2.1]hept-5-ene?
(1S)-2-oxabicyclo[2.2.1]hept-5-ene has a molecular weight of 96.13 g/mol, XLogP of 0.96, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-oxabicyclo[2.2.1]hept-5-ene is sourced from PubChem (CID 57115628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).