3-(oxiran-2-ylmethyl)-7-oxabicyclo[4.1.0]heptane

C9H14O2 — CID 19033202

IUPAC3-(oxiran-2-ylmethyl)-7-oxabicyclo[4.1.0]heptane
SMILESC1CC2OC2CC1CC1CO1
InChIInChI=1S/C9H14O2/c1-2-8-9(11-8)4-6(1)3-7-5-10-7/h6-9H,1-5H2
InChIKeyTWWLSDOQCUSALY-UHFFFAOYSA-N
MW154.21 g/mol
LogP1.34
Rot. Bonds2

About 3-(oxiran-2-ylmethyl)-7-oxabicyclo[4.1.0]heptane

3-(oxiran-2-ylmethyl)-7-oxabicyclo[4.1.0]heptane (PubChem CID 19033202) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is 3-(oxiran-2-ylmethyl)-7-oxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name3-(oxiran-2-ylmethyl)-7-oxabicyclo[4.1.0]heptane
PubChem CID19033202
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name3-(oxiran-2-ylmethyl)-7-oxabicyclo[4.1.0]heptane
SMILESC1CC2OC2CC1CC1CO1
InChIInChI=1S/C9H14O2/c1-2-8-9(11-8)4-6(1)3-7-5-10-7/h6-9H,1-5H2
InChIKeyTWWLSDOQCUSALY-UHFFFAOYSA-N
XLogP1.34
TPSA25.06 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3-(oxiran-2-ylmethyl)-7-oxabicyclo[4.1.0]heptane?
The IUPAC name of 3-(oxiran-2-ylmethyl)-7-oxabicyclo[4.1.0]heptane (CID 19033202) is 3-(oxiran-2-ylmethyl)-7-oxabicyclo[4.1.0]heptane.
What is the SMILES notation for 3-(oxiran-2-ylmethyl)-7-oxabicyclo[4.1.0]heptane?
The canonical SMILES for 3-(oxiran-2-ylmethyl)-7-oxabicyclo[4.1.0]heptane is C1CC2OC2CC1CC1CO1.
What is the InChIKey of 3-(oxiran-2-ylmethyl)-7-oxabicyclo[4.1.0]heptane?
The InChIKey is TWWLSDOQCUSALY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2/c1-2-8-9(11-8)4-6(1)3-7-5-10-7/h6-9H,1-5H2.
What are the key properties of 3-(oxiran-2-ylmethyl)-7-oxabicyclo[4.1.0]heptane?
3-(oxiran-2-ylmethyl)-7-oxabicyclo[4.1.0]heptane has a molecular weight of 154.21 g/mol, XLogP of 1.34, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxiran-2-ylmethyl)-7-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 19033202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).