7-oxabicyclo[4.1.0]heptan-3-ylmethyl 6-oxabicyclo[3.1.1]heptane-3-carboxylate

C14H20O4 — CID 129121287

IUPAC7-oxabicyclo[4.1.0]heptan-3-ylmethyl 6-oxabicyclo[3.1.1]heptane-3-carboxylate
SMILESO=C(OCC1CCC2OC2C1)C1CC2CC(C1)O2
InChIInChI=1S/C14H20O4/c15-14(9-4-10-6-11(5-9)17-10)16-7-8-1-2-12-13(3-8)18-12/h8-13H,1-7H2
InChIKeyQSUOUTCLQQHYCM-UHFFFAOYSA-N
MW252.31 g/mol
LogP1.66
Rot. Bonds3

About 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 6-oxabicyclo[3.1.1]heptane-3-carboxylate

7-oxabicyclo[4.1.0]heptan-3-ylmethyl 6-oxabicyclo[3.1.1]heptane-3-carboxylate (PubChem CID 129121287) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 6-oxabicyclo[3.1.1]heptane-3-carboxylate.

Molecular Properties

Compound Name7-oxabicyclo[4.1.0]heptan-3-ylmethyl 6-oxabicyclo[3.1.1]heptane-3-carboxylate
PubChem CID129121287
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name7-oxabicyclo[4.1.0]heptan-3-ylmethyl 6-oxabicyclo[3.1.1]heptane-3-carboxylate
SMILESO=C(OCC1CCC2OC2C1)C1CC2CC(C1)O2
InChIInChI=1S/C14H20O4/c15-14(9-4-10-6-11(5-9)17-10)16-7-8-1-2-12-13(3-8)18-12/h8-13H,1-7H2
InChIKeyQSUOUTCLQQHYCM-UHFFFAOYSA-N
XLogP1.66
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.66
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-ylmethyl 6-oxabicyclo[3.1.1]heptane-3-carboxylate?
The IUPAC name of 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 6-oxabicyclo[3.1.1]heptane-3-carboxylate (CID 129121287) is 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 6-oxabicyclo[3.1.1]heptane-3-carboxylate.
What is the SMILES notation for 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 6-oxabicyclo[3.1.1]heptane-3-carboxylate?
The canonical SMILES for 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 6-oxabicyclo[3.1.1]heptane-3-carboxylate is O=C(OCC1CCC2OC2C1)C1CC2CC(C1)O2.
What is the InChIKey of 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 6-oxabicyclo[3.1.1]heptane-3-carboxylate?
The InChIKey is QSUOUTCLQQHYCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c15-14(9-4-10-6-11(5-9)17-10)16-7-8-1-2-12-13(3-8)18-12/h8-13H,1-7H2.
What are the key properties of 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 6-oxabicyclo[3.1.1]heptane-3-carboxylate?
7-oxabicyclo[4.1.0]heptan-3-ylmethyl 6-oxabicyclo[3.1.1]heptane-3-carboxylate has a molecular weight of 252.31 g/mol, XLogP of 1.66, 3 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-ylmethyl 6-oxabicyclo[3.1.1]heptane-3-carboxylate is sourced from PubChem (CID 129121287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).