1-(7-oxabicyclo[4.1.0]heptan-1-yl)-7-oxabicyclo[4.1.0]heptane

C12H18O2 — CID 4694469

IUPAC1-(7-oxabicyclo[4.1.0]heptan-1-yl)-7-oxabicyclo[4.1.0]heptane
SMILESC1CCC2(C34CCCCC3O4)OC2C1
InChIInChI=1S/C12H18O2/c1-3-7-11(9(5-1)13-11)12-8-4-2-6-10(12)14-12/h9-10H,1-8H2
InChIKeyQTOIROXCDXKUCP-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.41
Rot. Bonds1

About 1-(7-oxabicyclo[4.1.0]heptan-1-yl)-7-oxabicyclo[4.1.0]heptane

1-(7-oxabicyclo[4.1.0]heptan-1-yl)-7-oxabicyclo[4.1.0]heptane (PubChem CID 4694469) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 1-(7-oxabicyclo[4.1.0]heptan-1-yl)-7-oxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name1-(7-oxabicyclo[4.1.0]heptan-1-yl)-7-oxabicyclo[4.1.0]heptane
PubChem CID4694469
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name1-(7-oxabicyclo[4.1.0]heptan-1-yl)-7-oxabicyclo[4.1.0]heptane
SMILESC1CCC2(C34CCCCC3O4)OC2C1
InChIInChI=1S/C12H18O2/c1-3-7-11(9(5-1)13-11)12-8-4-2-6-10(12)14-12/h9-10H,1-8H2
InChIKeyQTOIROXCDXKUCP-UHFFFAOYSA-N
XLogP2.41
TPSA25.06 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.41
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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Frequently Asked Questions

What is the IUPAC name of 1-(7-oxabicyclo[4.1.0]heptan-1-yl)-7-oxabicyclo[4.1.0]heptane?
The IUPAC name of 1-(7-oxabicyclo[4.1.0]heptan-1-yl)-7-oxabicyclo[4.1.0]heptane (CID 4694469) is 1-(7-oxabicyclo[4.1.0]heptan-1-yl)-7-oxabicyclo[4.1.0]heptane.
What is the SMILES notation for 1-(7-oxabicyclo[4.1.0]heptan-1-yl)-7-oxabicyclo[4.1.0]heptane?
The canonical SMILES for 1-(7-oxabicyclo[4.1.0]heptan-1-yl)-7-oxabicyclo[4.1.0]heptane is C1CCC2(C34CCCCC3O4)OC2C1.
What is the InChIKey of 1-(7-oxabicyclo[4.1.0]heptan-1-yl)-7-oxabicyclo[4.1.0]heptane?
The InChIKey is QTOIROXCDXKUCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-3-7-11(9(5-1)13-11)12-8-4-2-6-10(12)14-12/h9-10H,1-8H2.
What are the key properties of 1-(7-oxabicyclo[4.1.0]heptan-1-yl)-7-oxabicyclo[4.1.0]heptane?
1-(7-oxabicyclo[4.1.0]heptan-1-yl)-7-oxabicyclo[4.1.0]heptane has a molecular weight of 194.27 g/mol, XLogP of 2.41, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-oxabicyclo[4.1.0]heptan-1-yl)-7-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 4694469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).