7-oxabicyclo[4.1.0]heptan-3-yl 7-oxabicyclo[4.1.0]heptane-3-carboxylate

C13H18O4 — CID 10220355

IUPAC7-oxabicyclo[4.1.0]heptan-3-yl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESO=C(OC1CCC2OC2C1)C1CCC2OC2C1
InChIInChI=1S/C13H18O4/c14-13(7-1-3-9-11(5-7)16-9)15-8-2-4-10-12(6-8)17-10/h7-12H,1-6H2
InChIKeyLHFIAMMRYGQCJH-UHFFFAOYSA-N
MW238.28 g/mol
LogP1.42
Rot. Bonds2

About 7-oxabicyclo[4.1.0]heptan-3-yl 7-oxabicyclo[4.1.0]heptane-3-carboxylate

7-oxabicyclo[4.1.0]heptan-3-yl 7-oxabicyclo[4.1.0]heptane-3-carboxylate (PubChem CID 10220355) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is 7-oxabicyclo[4.1.0]heptan-3-yl 7-oxabicyclo[4.1.0]heptane-3-carboxylate.

Molecular Properties

Compound Name7-oxabicyclo[4.1.0]heptan-3-yl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
PubChem CID10220355
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name7-oxabicyclo[4.1.0]heptan-3-yl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESO=C(OC1CCC2OC2C1)C1CCC2OC2C1
InChIInChI=1S/C13H18O4/c14-13(7-1-3-9-11(5-7)16-9)15-8-2-4-10-12(6-8)17-10/h7-12H,1-6H2
InChIKeyLHFIAMMRYGQCJH-UHFFFAOYSA-N
XLogP1.42
TPSA51.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 7-oxabicyclo[4.1.0]heptan-3-yl 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The IUPAC name of 7-oxabicyclo[4.1.0]heptan-3-yl 7-oxabicyclo[4.1.0]heptane-3-carboxylate (CID 10220355) is 7-oxabicyclo[4.1.0]heptan-3-yl 7-oxabicyclo[4.1.0]heptane-3-carboxylate.
What is the SMILES notation for 7-oxabicyclo[4.1.0]heptan-3-yl 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The canonical SMILES for 7-oxabicyclo[4.1.0]heptan-3-yl 7-oxabicyclo[4.1.0]heptane-3-carboxylate is O=C(OC1CCC2OC2C1)C1CCC2OC2C1.
What is the InChIKey of 7-oxabicyclo[4.1.0]heptan-3-yl 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The InChIKey is LHFIAMMRYGQCJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c14-13(7-1-3-9-11(5-7)16-9)15-8-2-4-10-12(6-8)17-10/h7-12H,1-6H2.
What are the key properties of 7-oxabicyclo[4.1.0]heptan-3-yl 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
7-oxabicyclo[4.1.0]heptan-3-yl 7-oxabicyclo[4.1.0]heptane-3-carboxylate has a molecular weight of 238.28 g/mol, XLogP of 1.42, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-oxabicyclo[4.1.0]heptan-3-yl 7-oxabicyclo[4.1.0]heptane-3-carboxylate is sourced from PubChem (CID 10220355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).