bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) oxalate

C16H22O6 — CID 15333520

IUPACbis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) oxalate
SMILESO=C(OCC1CCC2OC2C1)C(=O)OCC1CCC2OC2C1
InChIInChI=1S/C16H22O6/c17-15(19-7-9-1-3-11-13(5-9)21-11)16(18)20-8-10-2-4-12-14(6-10)22-12/h9-14H,1-8H2
InChIKeyLHQZPSHKKVHDTB-UHFFFAOYSA-N
MW310.35 g/mol
LogP1.21
Rot. Bonds4

About bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) oxalate

bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) oxalate (PubChem CID 15333520) has the molecular formula C16H22O6 and a molecular weight of 310.35 g/mol. Its IUPAC name is bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) oxalate.

Molecular Properties

Compound Namebis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) oxalate
PubChem CID15333520
Molecular FormulaC16H22O6
Molecular Weight310.35 g/mol
Exact Mass310.14
IUPAC Namebis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) oxalate
SMILESO=C(OCC1CCC2OC2C1)C(=O)OCC1CCC2OC2C1
InChIInChI=1S/C16H22O6/c17-15(19-7-9-1-3-11-13(5-9)21-11)16(18)20-8-10-2-4-12-14(6-10)22-12/h9-14H,1-8H2
InChIKeyLHQZPSHKKVHDTB-UHFFFAOYSA-N
XLogP1.21
TPSA77.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) oxalate?
The IUPAC name of bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) oxalate (CID 15333520) is bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) oxalate.
What is the SMILES notation for bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) oxalate?
The canonical SMILES for bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) oxalate is O=C(OCC1CCC2OC2C1)C(=O)OCC1CCC2OC2C1.
What is the InChIKey of bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) oxalate?
The InChIKey is LHQZPSHKKVHDTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O6/c17-15(19-7-9-1-3-11-13(5-9)21-11)16(18)20-8-10-2-4-12-14(6-10)22-12/h9-14H,1-8H2.
What are the key properties of bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) oxalate?
bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) oxalate has a molecular weight of 310.35 g/mol, XLogP of 1.21, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) oxalate is sourced from PubChem (CID 15333520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).