(1R,6S)-7-oxabicyclo[4.1.0]hept-3-ene

C6H8O — CID 642956

IUPAC(1R,6S)-7-oxabicyclo[4.1.0]hept-3-ene
SMILESC1=CC[C@H]2O[C@H]2C1
InChIInChI=1S/C6H8O/c1-2-4-6-5(3-1)7-6/h1-2,5-6H,3-4H2/t5-,6+
InChIKeyQLQSJLSVPZCPPZ-OLQVQODUSA-N
MW96.13 g/mol
LogP1.10
Rot. Bonds

About (1R,6S)-7-oxabicyclo[4.1.0]hept-3-ene

(1R,6S)-7-oxabicyclo[4.1.0]hept-3-ene (PubChem CID 642956) has the molecular formula C6H8O and a molecular weight of 96.13 g/mol. Its IUPAC name is (1R,6S)-7-oxabicyclo[4.1.0]hept-3-ene.

Molecular Properties

Compound Name(1R,6S)-7-oxabicyclo[4.1.0]hept-3-ene
PubChem CID642956
Molecular FormulaC6H8O
Molecular Weight96.13 g/mol
Exact Mass96.06
IUPAC Name(1R,6S)-7-oxabicyclo[4.1.0]hept-3-ene
SMILESC1=CC[C@H]2O[C@H]2C1
InChIInChI=1S/C6H8O/c1-2-4-6-5(3-1)7-6/h1-2,5-6H,3-4H2/t5-,6+
InChIKeyQLQSJLSVPZCPPZ-OLQVQODUSA-N
XLogP1.10
TPSA12.53 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 ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,6S)-7-oxabicyclo[4.1.0]hept-3-ene?
The IUPAC name of (1R,6S)-7-oxabicyclo[4.1.0]hept-3-ene (CID 642956) is (1R,6S)-7-oxabicyclo[4.1.0]hept-3-ene.
What is the SMILES notation for (1R,6S)-7-oxabicyclo[4.1.0]hept-3-ene?
The canonical SMILES for (1R,6S)-7-oxabicyclo[4.1.0]hept-3-ene is C1=CC[C@H]2O[C@H]2C1.
What is the InChIKey of (1R,6S)-7-oxabicyclo[4.1.0]hept-3-ene?
The InChIKey is QLQSJLSVPZCPPZ-OLQVQODUSA-N. The full InChI is InChI=1S/C6H8O/c1-2-4-6-5(3-1)7-6/h1-2,5-6H,3-4H2/t5-,6+.
What are the key properties of (1R,6S)-7-oxabicyclo[4.1.0]hept-3-ene?
(1R,6S)-7-oxabicyclo[4.1.0]hept-3-ene has a molecular weight of 96.13 g/mol, XLogP of 1.10, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-7-oxabicyclo[4.1.0]hept-3-ene is sourced from PubChem (CID 642956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).