7-oxabicyclo[4.1.0]heptan-3-ylmethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate;3-(oxiran-2-yl)-7-oxabicyclo[4.1.0]heptane

C22H32O6 — CID 159858247

IUPAC7-oxabicyclo[4.1.0]heptan-3-ylmethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate;3-(oxiran-2-yl)-7-oxabicyclo[4.1.0]heptane
SMILESC1CC2OC2CC1C1CO1.O=C(OCC1CCC2OC2C1)C1CCC2OC2C1
InChIInChI=1S/C14H20O4.C8H12O2/c15-14(9-2-4-11-13(6-9)18-11)16-7-8-1-3-10-12(5-8)17-10;1-2-6-7(10-6)3-5(1)8-4-9-8/h8-13H,1-7H2;5-8H,1-4H2
InChIKeyNQUQFFIOCJSDSV-UHFFFAOYSA-N
MW392.49 g/mol
LogP2.62
Rot. Bonds4

About 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate;3-(oxiran-2-yl)-7-oxabicyclo[4.1.0]heptane

7-oxabicyclo[4.1.0]heptan-3-ylmethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate;3-(oxiran-2-yl)-7-oxabicyclo[4.1.0]heptane (PubChem CID 159858247) has the molecular formula C22H32O6 and a molecular weight of 392.49 g/mol. Its IUPAC name is 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate;3-(oxiran-2-yl)-7-oxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name7-oxabicyclo[4.1.0]heptan-3-ylmethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate;3-(oxiran-2-yl)-7-oxabicyclo[4.1.0]heptane
PubChem CID159858247
Molecular FormulaC22H32O6
Molecular Weight392.49 g/mol
Exact Mass392.22
IUPAC Name7-oxabicyclo[4.1.0]heptan-3-ylmethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate;3-(oxiran-2-yl)-7-oxabicyclo[4.1.0]heptane
SMILESC1CC2OC2CC1C1CO1.O=C(OCC1CCC2OC2C1)C1CCC2OC2C1
InChIInChI=1S/C14H20O4.C8H12O2/c15-14(9-2-4-11-13(6-9)18-11)16-7-8-1-3-10-12(5-8)17-10;1-2-6-7(10-6)3-5(1)8-4-9-8/h8-13H,1-7H2;5-8H,1-4H2
InChIKeyNQUQFFIOCJSDSV-UHFFFAOYSA-N
XLogP2.62
TPSA76.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.49
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate;3-(oxiran-2-yl)-7-oxabicyclo[4.1.0]heptane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate;3-(oxiran-2-yl)-7-oxabicyclo[4.1.0]heptane?
The IUPAC name of 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate;3-(oxiran-2-yl)-7-oxabicyclo[4.1.0]heptane (CID 159858247) is 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate;3-(oxiran-2-yl)-7-oxabicyclo[4.1.0]heptane.
What is the SMILES notation for 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate;3-(oxiran-2-yl)-7-oxabicyclo[4.1.0]heptane?
The canonical SMILES for 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate;3-(oxiran-2-yl)-7-oxabicyclo[4.1.0]heptane is C1CC2OC2CC1C1CO1.O=C(OCC1CCC2OC2C1)C1CCC2OC2C1.
What is the InChIKey of 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate;3-(oxiran-2-yl)-7-oxabicyclo[4.1.0]heptane?
The InChIKey is NQUQFFIOCJSDSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4.C8H12O2/c15-14(9-2-4-11-13(6-9)18-11)16-7-8-1-3-10-12(5-8)17-10;1-2-6-7(10-6)3-5(1)8-4-9-8/h8-13H,1-7H2;5-8H,1-4H2.
What are the key properties of 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate;3-(oxiran-2-yl)-7-oxabicyclo[4.1.0]heptane?
7-oxabicyclo[4.1.0]heptan-3-ylmethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate;3-(oxiran-2-yl)-7-oxabicyclo[4.1.0]heptane has a molecular weight of 392.49 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate;3-(oxiran-2-yl)-7-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 159858247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).