3-[[2-methyl-3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxymethyl)propoxy]methyl]-7-oxabicyclo[4.1.0]heptane

C26H42O6 — CID 58519947

IUPAC3-[[2-methyl-3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxymethyl)propoxy]methyl]-7-oxabicyclo[4.1.0]heptane
SMILESCC(COCC1CCC2OC2C1)(COCC1CCC2OC2C1)COCC1CCC2OC2C1
InChIInChI=1S/C26H42O6/c1-26(14-27-11-17-2-5-20-23(8-17)30-20,15-28-12-18-3-6-21-24(9-18)31-21)16-29-13-19-4-7-22-25(10-19)32-22/h17-25H,2-16H2,1H3
InChIKeyODHQBOQFXZFTBE-UHFFFAOYSA-N
MW450.62 g/mol
LogP3.74
Rot. Bonds12

About 3-[[2-methyl-3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxymethyl)propoxy]methyl]-7-oxabicyclo[4.1.0]heptane

3-[[2-methyl-3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxymethyl)propoxy]methyl]-7-oxabicyclo[4.1.0]heptane (PubChem CID 58519947) has the molecular formula C26H42O6 and a molecular weight of 450.62 g/mol. Its IUPAC name is 3-[[2-methyl-3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxymethyl)propoxy]methyl]-7-oxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name3-[[2-methyl-3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxymethyl)propoxy]methyl]-7-oxabicyclo[4.1.0]heptane
PubChem CID58519947
Molecular FormulaC26H42O6
Molecular Weight450.62 g/mol
Exact Mass450.30
IUPAC Name3-[[2-methyl-3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxymethyl)propoxy]methyl]-7-oxabicyclo[4.1.0]heptane
SMILESCC(COCC1CCC2OC2C1)(COCC1CCC2OC2C1)COCC1CCC2OC2C1
InChIInChI=1S/C26H42O6/c1-26(14-27-11-17-2-5-20-23(8-17)30-20,15-28-12-18-3-6-21-24(9-18)31-21)16-29-13-19-4-7-22-25(10-19)32-22/h17-25H,2-16H2,1H3
InChIKeyODHQBOQFXZFTBE-UHFFFAOYSA-N
XLogP3.74
TPSA65.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.62
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[[2-methyl-3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxymethyl)propoxy]methyl]-7-oxabicyclo[4.1.0]heptane?
The IUPAC name of 3-[[2-methyl-3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxymethyl)propoxy]methyl]-7-oxabicyclo[4.1.0]heptane (CID 58519947) is 3-[[2-methyl-3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxymethyl)propoxy]methyl]-7-oxabicyclo[4.1.0]heptane.
What is the SMILES notation for 3-[[2-methyl-3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxymethyl)propoxy]methyl]-7-oxabicyclo[4.1.0]heptane?
The canonical SMILES for 3-[[2-methyl-3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxymethyl)propoxy]methyl]-7-oxabicyclo[4.1.0]heptane is CC(COCC1CCC2OC2C1)(COCC1CCC2OC2C1)COCC1CCC2OC2C1.
What is the InChIKey of 3-[[2-methyl-3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxymethyl)propoxy]methyl]-7-oxabicyclo[4.1.0]heptane?
The InChIKey is ODHQBOQFXZFTBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42O6/c1-26(14-27-11-17-2-5-20-23(8-17)30-20,15-28-12-18-3-6-21-24(9-18)31-21)16-29-13-19-4-7-22-25(10-19)32-22/h17-25H,2-16H2,1H3.
What are the key properties of 3-[[2-methyl-3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxymethyl)propoxy]methyl]-7-oxabicyclo[4.1.0]heptane?
3-[[2-methyl-3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxymethyl)propoxy]methyl]-7-oxabicyclo[4.1.0]heptane has a molecular weight of 450.62 g/mol, XLogP of 3.74, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-methyl-3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxymethyl)propoxy]methyl]-7-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 58519947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).