(1R,4S)-7-oxabicyclo[2.2.1]hept-2-ene

C6H8O — CID 70269573

IUPAC(1R,4S)-7-oxabicyclo[2.2.1]hept-2-ene
SMILESC1=C[C@H]2CC[C@@H]1O2
InChIInChI=1S/C6H8O/c1-2-6-4-3-5(1)7-6/h1-2,5-6H,3-4H2/t5-,6+
InChIKeyYCNYCBYHUAGZIZ-OLQVQODUSA-N
MW96.13 g/mol
LogP1.10
Rot. Bonds

About (1R,4S)-7-oxabicyclo[2.2.1]hept-2-ene

(1R,4S)-7-oxabicyclo[2.2.1]hept-2-ene (PubChem CID 70269573) has the molecular formula C6H8O and a molecular weight of 96.13 g/mol. Its IUPAC name is (1R,4S)-7-oxabicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name(1R,4S)-7-oxabicyclo[2.2.1]hept-2-ene
PubChem CID70269573
Molecular FormulaC6H8O
Molecular Weight96.13 g/mol
Exact Mass96.06
IUPAC Name(1R,4S)-7-oxabicyclo[2.2.1]hept-2-ene
SMILESC1=C[C@H]2CC[C@@H]1O2
InChIInChI=1S/C6H8O/c1-2-6-4-3-5(1)7-6/h1-2,5-6H,3-4H2/t5-,6+
InChIKeyYCNYCBYHUAGZIZ-OLQVQODUSA-N
XLogP1.10
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 ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Cyclopentene, 3,3'-oxybis-
CID 27061
3-Methoxycyclohex-1-ene
CID 137685
Bicyclo(2.2.1)hept-2-ene, 7-oxa-
CID 138813
7-Oxabicyclo(2.2.1)hept-2-ene, 5,6-bis(methylene)-
CID 143374
8-Oxabicyclo(3.2.1)oct-3-ene
CID 18413946
3-Ethoxycyclohexene
CID 285902
3,3'-Oxydi(cyclohex-1-ene)
CID 12322414
3-(Ethenyloxy)cyclohex-1-ene
CID 12734632
3-(Propan-2-yloxy)cyclohexene
CID 230450
2-[(E)-hex-1-enyl]oxolane
CID 21856078
2-[(E)-prop-1-enyl]oxolane
CID 12508233
8-Oxabicyclo[3.2.1]oct-6-ene
CID 12625720

Frequently Asked Questions

What is the IUPAC name of (1R,4S)-7-oxabicyclo[2.2.1]hept-2-ene?
The IUPAC name of (1R,4S)-7-oxabicyclo[2.2.1]hept-2-ene (CID 70269573) is (1R,4S)-7-oxabicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for (1R,4S)-7-oxabicyclo[2.2.1]hept-2-ene?
The canonical SMILES for (1R,4S)-7-oxabicyclo[2.2.1]hept-2-ene is C1=C[C@H]2CC[C@@H]1O2.
What is the InChIKey of (1R,4S)-7-oxabicyclo[2.2.1]hept-2-ene?
The InChIKey is YCNYCBYHUAGZIZ-OLQVQODUSA-N. The full InChI is InChI=1S/C6H8O/c1-2-6-4-3-5(1)7-6/h1-2,5-6H,3-4H2/t5-,6+.
What are the key properties of (1R,4S)-7-oxabicyclo[2.2.1]hept-2-ene?
(1R,4S)-7-oxabicyclo[2.2.1]hept-2-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,4S)-7-oxabicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 70269573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).