3-[3,3-dimethyl-2-(1-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)oxiran-2-yl]-1-methyl-7-oxabicyclo[4.1.0]heptane

C18H28O3 — CID 59720828

IUPAC3-[3,3-dimethyl-2-(1-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)oxiran-2-yl]-1-methyl-7-oxabicyclo[4.1.0]heptane
SMILESCC12CC(C3(C4CCC5OC5(C)C4)OC3(C)C)CCC1O2
InChIInChI=1S/C18H28O3/c1-15(2)18(21-15,11-5-7-13-16(3,9-11)19-13)12-6-8-14-17(4,10-12)20-14/h11-14H,5-10H2,1-4H3
InChIKeyNAJRCDNKQSLLME-UHFFFAOYSA-N
MW292.42 g/mol
LogP3.45
Rot. Bonds2

About 3-[3,3-dimethyl-2-(1-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)oxiran-2-yl]-1-methyl-7-oxabicyclo[4.1.0]heptane

3-[3,3-dimethyl-2-(1-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)oxiran-2-yl]-1-methyl-7-oxabicyclo[4.1.0]heptane (PubChem CID 59720828) has the molecular formula C18H28O3 and a molecular weight of 292.42 g/mol. Its IUPAC name is 3-[3,3-dimethyl-2-(1-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)oxiran-2-yl]-1-methyl-7-oxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name3-[3,3-dimethyl-2-(1-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)oxiran-2-yl]-1-methyl-7-oxabicyclo[4.1.0]heptane
PubChem CID59720828
Molecular FormulaC18H28O3
Molecular Weight292.42 g/mol
Exact Mass292.20
IUPAC Name3-[3,3-dimethyl-2-(1-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)oxiran-2-yl]-1-methyl-7-oxabicyclo[4.1.0]heptane
SMILESCC12CC(C3(C4CCC5OC5(C)C4)OC3(C)C)CCC1O2
InChIInChI=1S/C18H28O3/c1-15(2)18(21-15,11-5-7-13-16(3,9-11)19-13)12-6-8-14-17(4,10-12)20-14/h11-14H,5-10H2,1-4H3
InChIKeyNAJRCDNKQSLLME-UHFFFAOYSA-N
XLogP3.45
TPSA37.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[3,3-dimethyl-2-(1-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)oxiran-2-yl]-1-methyl-7-oxabicyclo[4.1.0]heptane?
The IUPAC name of 3-[3,3-dimethyl-2-(1-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)oxiran-2-yl]-1-methyl-7-oxabicyclo[4.1.0]heptane (CID 59720828) is 3-[3,3-dimethyl-2-(1-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)oxiran-2-yl]-1-methyl-7-oxabicyclo[4.1.0]heptane.
What is the SMILES notation for 3-[3,3-dimethyl-2-(1-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)oxiran-2-yl]-1-methyl-7-oxabicyclo[4.1.0]heptane?
The canonical SMILES for 3-[3,3-dimethyl-2-(1-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)oxiran-2-yl]-1-methyl-7-oxabicyclo[4.1.0]heptane is CC12CC(C3(C4CCC5OC5(C)C4)OC3(C)C)CCC1O2.
What is the InChIKey of 3-[3,3-dimethyl-2-(1-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)oxiran-2-yl]-1-methyl-7-oxabicyclo[4.1.0]heptane?
The InChIKey is NAJRCDNKQSLLME-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O3/c1-15(2)18(21-15,11-5-7-13-16(3,9-11)19-13)12-6-8-14-17(4,10-12)20-14/h11-14H,5-10H2,1-4H3.
What are the key properties of 3-[3,3-dimethyl-2-(1-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)oxiran-2-yl]-1-methyl-7-oxabicyclo[4.1.0]heptane?
3-[3,3-dimethyl-2-(1-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)oxiran-2-yl]-1-methyl-7-oxabicyclo[4.1.0]heptane has a molecular weight of 292.42 g/mol, XLogP of 3.45, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,3-dimethyl-2-(1-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)oxiran-2-yl]-1-methyl-7-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 59720828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).