(1R,5S)-6,7,8-trioxabicyclo[3.2.1]oct-2-ene

C5H6O3 — CID 10942385

IUPAC(1R,5S)-6,7,8-trioxabicyclo[3.2.1]oct-2-ene
SMILESC1=C[C@H]2OO[C@@H](C1)O2
InChIInChI=1S/C5H6O3/c1-2-4-6-5(3-1)8-7-4/h1-2,4-5H,3H2/t4-,5+/m1/s1
InChIKeyHWALNXDUJPKJGP-UHNVWZDZSA-N
MW114.10 g/mol
LogP0.58
Rot. Bonds

About (1R,5S)-6,7,8-trioxabicyclo[3.2.1]oct-2-ene

(1R,5S)-6,7,8-trioxabicyclo[3.2.1]oct-2-ene (PubChem CID 10942385) has the molecular formula C5H6O3 and a molecular weight of 114.10 g/mol. Its IUPAC name is (1R,5S)-6,7,8-trioxabicyclo[3.2.1]oct-2-ene.

Molecular Properties

Compound Name(1R,5S)-6,7,8-trioxabicyclo[3.2.1]oct-2-ene
PubChem CID10942385
Molecular FormulaC5H6O3
Molecular Weight114.10 g/mol
Exact Mass114.03
IUPAC Name(1R,5S)-6,7,8-trioxabicyclo[3.2.1]oct-2-ene
SMILESC1=C[C@H]2OO[C@@H](C1)O2
InChIInChI=1S/C5H6O3/c1-2-4-6-5(3-1)8-7-4/h1-2,4-5H,3H2/t4-,5+/m1/s1
InChIKeyHWALNXDUJPKJGP-UHNVWZDZSA-N
XLogP0.58
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.10
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-6,7,8-trioxabicyclo[3.2.1]oct-2-ene?
The IUPAC name of (1R,5S)-6,7,8-trioxabicyclo[3.2.1]oct-2-ene (CID 10942385) is (1R,5S)-6,7,8-trioxabicyclo[3.2.1]oct-2-ene.
What is the SMILES notation for (1R,5S)-6,7,8-trioxabicyclo[3.2.1]oct-2-ene?
The canonical SMILES for (1R,5S)-6,7,8-trioxabicyclo[3.2.1]oct-2-ene is C1=C[C@H]2OO[C@@H](C1)O2.
What is the InChIKey of (1R,5S)-6,7,8-trioxabicyclo[3.2.1]oct-2-ene?
The InChIKey is HWALNXDUJPKJGP-UHNVWZDZSA-N. The full InChI is InChI=1S/C5H6O3/c1-2-4-6-5(3-1)8-7-4/h1-2,4-5H,3H2/t4-,5+/m1/s1.
What are the key properties of (1R,5S)-6,7,8-trioxabicyclo[3.2.1]oct-2-ene?
(1R,5S)-6,7,8-trioxabicyclo[3.2.1]oct-2-ene has a molecular weight of 114.10 g/mol, XLogP of 0.58, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-6,7,8-trioxabicyclo[3.2.1]oct-2-ene is sourced from PubChem (CID 10942385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).