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

C6H8O2 — CID 67877435

IUPAC(1S,5R)-6,8-dioxabicyclo[3.2.1]oct-2-ene
SMILESC1=C[C@H]2CO[C@@H](C1)O2
InChIInChI=1S/C6H8O2/c1-2-5-4-7-6(3-1)8-5/h1-2,5-6H,3-4H2/t5-,6+/m0/s1
InChIKeyMXXMMSRNQVGZPV-NTSWFWBYSA-N
MW112.13 g/mol
LogP0.69
Rot. Bonds

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

(1S,5R)-6,8-dioxabicyclo[3.2.1]oct-2-ene (PubChem CID 67877435) has the molecular formula C6H8O2 and a molecular weight of 112.13 g/mol. Its IUPAC name is (1S,5R)-6,8-dioxabicyclo[3.2.1]oct-2-ene.

Molecular Properties

Compound Name(1S,5R)-6,8-dioxabicyclo[3.2.1]oct-2-ene
PubChem CID67877435
Molecular FormulaC6H8O2
Molecular Weight112.13 g/mol
Exact Mass112.05
IUPAC Name(1S,5R)-6,8-dioxabicyclo[3.2.1]oct-2-ene
SMILESC1=C[C@H]2CO[C@@H](C1)O2
InChIInChI=1S/C6H8O2/c1-2-5-4-7-6(3-1)8-5/h1-2,5-6H,3-4H2/t5-,6+/m0/s1
InChIKeyMXXMMSRNQVGZPV-NTSWFWBYSA-N
XLogP0.69
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.13
LogP ≤ 50.69
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 (1S,5R)-6,8-dioxabicyclo[3.2.1]oct-2-ene?
The IUPAC name of (1S,5R)-6,8-dioxabicyclo[3.2.1]oct-2-ene (CID 67877435) is (1S,5R)-6,8-dioxabicyclo[3.2.1]oct-2-ene.
What is the SMILES notation for (1S,5R)-6,8-dioxabicyclo[3.2.1]oct-2-ene?
The canonical SMILES for (1S,5R)-6,8-dioxabicyclo[3.2.1]oct-2-ene is C1=C[C@H]2CO[C@@H](C1)O2.
What is the InChIKey of (1S,5R)-6,8-dioxabicyclo[3.2.1]oct-2-ene?
The InChIKey is MXXMMSRNQVGZPV-NTSWFWBYSA-N. The full InChI is InChI=1S/C6H8O2/c1-2-5-4-7-6(3-1)8-5/h1-2,5-6H,3-4H2/t5-,6+/m0/s1.
What are the key properties of (1S,5R)-6,8-dioxabicyclo[3.2.1]oct-2-ene?
(1S,5R)-6,8-dioxabicyclo[3.2.1]oct-2-ene has a molecular weight of 112.13 g/mol, XLogP of 0.69, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-6,8-dioxabicyclo[3.2.1]oct-2-ene is sourced from PubChem (CID 67877435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).