2-oxabicyclo[2.2.2]octan-3-ylmethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate

C15H22O4 — CID 139210686

IUPAC2-oxabicyclo[2.2.2]octan-3-ylmethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESO=C(OCC1OC2CCC1CC2)C1CCC2OC2C1
InChIInChI=1S/C15H22O4/c16-15(10-3-6-12-13(7-10)19-12)17-8-14-9-1-4-11(18-14)5-2-9/h9-14H,1-8H2
InChIKeyIPZABOCAPYPRCU-UHFFFAOYSA-N
MW266.34 g/mol
LogP2.05
Rot. Bonds3

About 2-oxabicyclo[2.2.2]octan-3-ylmethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate

2-oxabicyclo[2.2.2]octan-3-ylmethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate (PubChem CID 139210686) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is 2-oxabicyclo[2.2.2]octan-3-ylmethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate.

Molecular Properties

Compound Name2-oxabicyclo[2.2.2]octan-3-ylmethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
PubChem CID139210686
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name2-oxabicyclo[2.2.2]octan-3-ylmethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESO=C(OCC1OC2CCC1CC2)C1CCC2OC2C1
InChIInChI=1S/C15H22O4/c16-15(10-3-6-12-13(7-10)19-12)17-8-14-9-1-4-11(18-14)5-2-9/h9-14H,1-8H2
InChIKeyIPZABOCAPYPRCU-UHFFFAOYSA-N
XLogP2.05
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.05
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 2-oxabicyclo[2.2.2]octan-3-ylmethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The IUPAC name of 2-oxabicyclo[2.2.2]octan-3-ylmethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate (CID 139210686) is 2-oxabicyclo[2.2.2]octan-3-ylmethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate.
What is the SMILES notation for 2-oxabicyclo[2.2.2]octan-3-ylmethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The canonical SMILES for 2-oxabicyclo[2.2.2]octan-3-ylmethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate is O=C(OCC1OC2CCC1CC2)C1CCC2OC2C1.
What is the InChIKey of 2-oxabicyclo[2.2.2]octan-3-ylmethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The InChIKey is IPZABOCAPYPRCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O4/c16-15(10-3-6-12-13(7-10)19-12)17-8-14-9-1-4-11(18-14)5-2-9/h9-14H,1-8H2.
What are the key properties of 2-oxabicyclo[2.2.2]octan-3-ylmethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
2-oxabicyclo[2.2.2]octan-3-ylmethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate has a molecular weight of 266.34 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxabicyclo[2.2.2]octan-3-ylmethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate is sourced from PubChem (CID 139210686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).