(1R,7S)-4,8-dioxabicyclo[5.1.0]octa-2,5-diene

C6H6O2 — CID 119057412

IUPAC(1R,7S)-4,8-dioxabicyclo[5.1.0]octa-2,5-diene
SMILESC1=C[C@@H]2O[C@@H]2C=CO1
InChIInChI=1S/C6H6O2/c1-3-7-4-2-6-5(1)8-6/h1-6H/t5-,6+
InChIKeyAYOXANKVWRPSRJ-OLQVQODUSA-N
MW110.11 g/mol
LogP0.81
Rot. Bonds

About (1R,7S)-4,8-dioxabicyclo[5.1.0]octa-2,5-diene

(1R,7S)-4,8-dioxabicyclo[5.1.0]octa-2,5-diene (PubChem CID 119057412) has the molecular formula C6H6O2 and a molecular weight of 110.11 g/mol. Its IUPAC name is (1R,7S)-4,8-dioxabicyclo[5.1.0]octa-2,5-diene.

Molecular Properties

Compound Name(1R,7S)-4,8-dioxabicyclo[5.1.0]octa-2,5-diene
PubChem CID119057412
Molecular FormulaC6H6O2
Molecular Weight110.11 g/mol
Exact Mass110.04
IUPAC Name(1R,7S)-4,8-dioxabicyclo[5.1.0]octa-2,5-diene
SMILESC1=C[C@@H]2O[C@@H]2C=CO1
InChIInChI=1S/C6H6O2/c1-3-7-4-2-6-5(1)8-6/h1-6H/t5-,6+
InChIKeyAYOXANKVWRPSRJ-OLQVQODUSA-N
XLogP0.81
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500110.11
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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(1R,2R,4R,5S)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-ene
CID 46217809
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Frequently Asked Questions

What is the IUPAC name of (1R,7S)-4,8-dioxabicyclo[5.1.0]octa-2,5-diene?
The IUPAC name of (1R,7S)-4,8-dioxabicyclo[5.1.0]octa-2,5-diene (CID 119057412) is (1R,7S)-4,8-dioxabicyclo[5.1.0]octa-2,5-diene.
What is the SMILES notation for (1R,7S)-4,8-dioxabicyclo[5.1.0]octa-2,5-diene?
The canonical SMILES for (1R,7S)-4,8-dioxabicyclo[5.1.0]octa-2,5-diene is C1=C[C@@H]2O[C@@H]2C=CO1.
What is the InChIKey of (1R,7S)-4,8-dioxabicyclo[5.1.0]octa-2,5-diene?
The InChIKey is AYOXANKVWRPSRJ-OLQVQODUSA-N. The full InChI is InChI=1S/C6H6O2/c1-3-7-4-2-6-5(1)8-6/h1-6H/t5-,6+.
What are the key properties of (1R,7S)-4,8-dioxabicyclo[5.1.0]octa-2,5-diene?
(1R,7S)-4,8-dioxabicyclo[5.1.0]octa-2,5-diene has a molecular weight of 110.11 g/mol, XLogP of 0.81, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7S)-4,8-dioxabicyclo[5.1.0]octa-2,5-diene is sourced from PubChem (CID 119057412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).