3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-7-oxabicyclo[4.1.0]heptane

C12H20O2 — CID 143374563

IUPAC3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-7-oxabicyclo[4.1.0]heptane
SMILESCC1(C)OC1CCC1CCC2OC2C1
InChIInChI=1S/C12H20O2/c1-12(2)11(14-12)6-4-8-3-5-9-10(7-8)13-9/h8-11H,3-7H2,1-2H3
InChIKeyZOJSUPWIWXEQAW-UHFFFAOYSA-N
MW196.29 g/mol
LogP2.51
Rot. Bonds3

About 3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-7-oxabicyclo[4.1.0]heptane

3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-7-oxabicyclo[4.1.0]heptane (PubChem CID 143374563) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-7-oxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-7-oxabicyclo[4.1.0]heptane
PubChem CID143374563
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-7-oxabicyclo[4.1.0]heptane
SMILESCC1(C)OC1CCC1CCC2OC2C1
InChIInChI=1S/C12H20O2/c1-12(2)11(14-12)6-4-8-3-5-9-10(7-8)13-9/h8-11H,3-7H2,1-2H3
InChIKeyZOJSUPWIWXEQAW-UHFFFAOYSA-N
XLogP2.51
TPSA25.06 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.51
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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Related Compounds

CID 22630444
CID 22630444
[dimethyl-[2-[(1R,3R,6R)-7-oxabicyclo[4.1.0]heptan-3-yl]ethyl]silyl]oxy-dimethyl-[2-[(1R,3S,6S)-7-oxabicyclo[4.1.0]heptan-3-yl]ethyl]silane
CID 99774414
[dimethyl-[2-[(1R,3R,6R)-7-oxabicyclo[4.1.0]heptan-3-yl]ethyl]silyl]oxy-dimethyl-[2-[(1R,3S,6R)-7-oxabicyclo[4.1.0]heptan-3-yl]ethyl]silane
CID 99774411
3-(3-methylpentyl)-7-oxabicyclo[4.1.0]heptane
CID 129014317
3-(3,3,3-trimethoxypropyl)-7-oxabicyclo[4.1.0]heptane
CID 146705904
2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl thiohypoiodite
CID 163589828
hydroxy-tris[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]silane
CID 140784911
bis[[dimethoxy-[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]silyl]oxy]-dimethylsilane
CID 59882614
3,3-dimethyl-4-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)-7-oxabicyclo[4.1.0]heptane
CID 20508832
CID 45052171
CID 45052171
hydroxy-[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]-oxosilane
CID 4166920
trimethoxy-[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]silane;3-trimethoxysilylpropane-1-thiol
CID 18692870

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-7-oxabicyclo[4.1.0]heptane?
The IUPAC name of 3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-7-oxabicyclo[4.1.0]heptane (CID 143374563) is 3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-7-oxabicyclo[4.1.0]heptane.
What is the SMILES notation for 3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-7-oxabicyclo[4.1.0]heptane?
The canonical SMILES for 3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-7-oxabicyclo[4.1.0]heptane is CC1(C)OC1CCC1CCC2OC2C1.
What is the InChIKey of 3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-7-oxabicyclo[4.1.0]heptane?
The InChIKey is ZOJSUPWIWXEQAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-12(2)11(14-12)6-4-8-3-5-9-10(7-8)13-9/h8-11H,3-7H2,1-2H3.
What are the key properties of 3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-7-oxabicyclo[4.1.0]heptane?
3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-7-oxabicyclo[4.1.0]heptane has a molecular weight of 196.29 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-7-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 143374563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).