[3-(7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane-3-carbonyl]oxy 3-(7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane-3-carboperoxoate

C26H34O9 — CID 88637527

IUPAC[3-(7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane-3-carbonyl]oxy 3-(7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane-3-carboperoxoate
SMILESO=C(OOOC(=O)C1(C2CCC3OC3C2)CCC2OC2C1)C1(C2CCC3OC3C2)CCC2OC2C1
InChIInChI=1S/C26H34O9/c27-23(25(7-5-17-21(11-25)31-17)13-1-3-15-19(9-13)29-15)33-35-34-24(28)26(8-6-18-22(12-26)32-18)14-2-4-16-20(10-14)30-16/h13-22H,1-12H2
InChIKeyYJBMCLYRSMCMQZ-UHFFFAOYSA-N
MW490.55 g/mol
LogP2.93
Rot. Bonds6

About [3-(7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane-3-carbonyl]oxy 3-(7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane-3-carboperoxoate

[3-(7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane-3-carbonyl]oxy 3-(7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane-3-carboperoxoate (PubChem CID 88637527) has the molecular formula C26H34O9 and a molecular weight of 490.55 g/mol. Its IUPAC name is [3-(7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane-3-carbonyl]oxy 3-(7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane-3-carboperoxoate.

Molecular Properties

Compound Name[3-(7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane-3-carbonyl]oxy 3-(7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane-3-carboperoxoate
PubChem CID88637527
Molecular FormulaC26H34O9
Molecular Weight490.55 g/mol
Exact Mass490.22
IUPAC Name[3-(7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane-3-carbonyl]oxy 3-(7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane-3-carboperoxoate
SMILESO=C(OOOC(=O)C1(C2CCC3OC3C2)CCC2OC2C1)C1(C2CCC3OC3C2)CCC2OC2C1
InChIInChI=1S/C26H34O9/c27-23(25(7-5-17-21(11-25)31-17)13-1-3-15-19(9-13)29-15)33-35-34-24(28)26(8-6-18-22(12-26)32-18)14-2-4-16-20(10-14)30-16/h13-22H,1-12H2
InChIKeyYJBMCLYRSMCMQZ-UHFFFAOYSA-N
XLogP2.93
TPSA111.95 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.55
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane-3-carbonyl]oxy 3-(7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane-3-carboperoxoate?
The IUPAC name of [3-(7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane-3-carbonyl]oxy 3-(7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane-3-carboperoxoate (CID 88637527) is [3-(7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane-3-carbonyl]oxy 3-(7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane-3-carboperoxoate.
What is the SMILES notation for [3-(7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane-3-carbonyl]oxy 3-(7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane-3-carboperoxoate?
The canonical SMILES for [3-(7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane-3-carbonyl]oxy 3-(7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane-3-carboperoxoate is O=C(OOOC(=O)C1(C2CCC3OC3C2)CCC2OC2C1)C1(C2CCC3OC3C2)CCC2OC2C1.
What is the InChIKey of [3-(7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane-3-carbonyl]oxy 3-(7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane-3-carboperoxoate?
The InChIKey is YJBMCLYRSMCMQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34O9/c27-23(25(7-5-17-21(11-25)31-17)13-1-3-15-19(9-13)29-15)33-35-34-24(28)26(8-6-18-22(12-26)32-18)14-2-4-16-20(10-14)30-16/h13-22H,1-12H2.
What are the key properties of [3-(7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane-3-carbonyl]oxy 3-(7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane-3-carboperoxoate?
[3-(7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane-3-carbonyl]oxy 3-(7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane-3-carboperoxoate has a molecular weight of 490.55 g/mol, XLogP of 2.93, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane-3-carbonyl]oxy 3-(7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane-3-carboperoxoate is sourced from PubChem (CID 88637527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).