6-oxabicyclo[3.1.1]heptan-2-ylmethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate

C14H20O4 — CID 23033806

IUPAC6-oxabicyclo[3.1.1]heptan-2-ylmethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESO=C(OCC1CCC2CC1O2)C1CCC2OC2C1
InChIInChI=1S/C14H20O4/c15-14(8-2-4-11-13(5-8)18-11)16-7-9-1-3-10-6-12(9)17-10/h8-13H,1-7H2
InChIKeyVUHWCFQPWHCXOE-UHFFFAOYSA-N
MW252.31 g/mol
LogP1.66
Rot. Bonds3

About 6-oxabicyclo[3.1.1]heptan-2-ylmethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate

6-oxabicyclo[3.1.1]heptan-2-ylmethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate (PubChem CID 23033806) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is 6-oxabicyclo[3.1.1]heptan-2-ylmethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate.

Molecular Properties

Compound Name6-oxabicyclo[3.1.1]heptan-2-ylmethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
PubChem CID23033806
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name6-oxabicyclo[3.1.1]heptan-2-ylmethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESO=C(OCC1CCC2CC1O2)C1CCC2OC2C1
InChIInChI=1S/C14H20O4/c15-14(8-2-4-11-13(5-8)18-11)16-7-9-1-3-10-6-12(9)17-10/h8-13H,1-7H2
InChIKeyVUHWCFQPWHCXOE-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 6-oxabicyclo[3.1.1]heptan-2-ylmethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The IUPAC name of 6-oxabicyclo[3.1.1]heptan-2-ylmethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate (CID 23033806) is 6-oxabicyclo[3.1.1]heptan-2-ylmethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate.
What is the SMILES notation for 6-oxabicyclo[3.1.1]heptan-2-ylmethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The canonical SMILES for 6-oxabicyclo[3.1.1]heptan-2-ylmethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate is O=C(OCC1CCC2CC1O2)C1CCC2OC2C1.
What is the InChIKey of 6-oxabicyclo[3.1.1]heptan-2-ylmethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The InChIKey is VUHWCFQPWHCXOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c15-14(8-2-4-11-13(5-8)18-11)16-7-9-1-3-10-6-12(9)17-10/h8-13H,1-7H2.
What are the key properties of 6-oxabicyclo[3.1.1]heptan-2-ylmethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
6-oxabicyclo[3.1.1]heptan-2-ylmethyl 7-oxabicyclo[4.1.0]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 6-oxabicyclo[3.1.1]heptan-2-ylmethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate is sourced from PubChem (CID 23033806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).