2-[3-ethoxy-2-[2-hydroxy-2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethoxy]propoxy]-1-(7-oxabicyclo[4.1.0]heptan-3-yl)ethanol

C21H36O7 — CID 59106321

IUPAC2-[3-ethoxy-2-[2-hydroxy-2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethoxy]propoxy]-1-(7-oxabicyclo[4.1.0]heptan-3-yl)ethanol
SMILESCCOCC(COCC(O)C1CCC2OC2C1)OCC(O)C1CCC2OC2C1
InChIInChI=1S/C21H36O7/c1-2-24-9-15(26-12-17(23)14-4-6-19-21(8-14)28-19)10-25-11-16(22)13-3-5-18-20(7-13)27-18/h13-23H,2-12H2,1H3
InChIKeyVKEUJDQSJAZRLV-UHFFFAOYSA-N
MW400.51 g/mol
LogP1.28
Rot. Bonds12

About 2-[3-ethoxy-2-[2-hydroxy-2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethoxy]propoxy]-1-(7-oxabicyclo[4.1.0]heptan-3-yl)ethanol

2-[3-ethoxy-2-[2-hydroxy-2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethoxy]propoxy]-1-(7-oxabicyclo[4.1.0]heptan-3-yl)ethanol (PubChem CID 59106321) has the molecular formula C21H36O7 and a molecular weight of 400.51 g/mol. Its IUPAC name is 2-[3-ethoxy-2-[2-hydroxy-2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethoxy]propoxy]-1-(7-oxabicyclo[4.1.0]heptan-3-yl)ethanol.

Molecular Properties

Compound Name2-[3-ethoxy-2-[2-hydroxy-2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethoxy]propoxy]-1-(7-oxabicyclo[4.1.0]heptan-3-yl)ethanol
PubChem CID59106321
Molecular FormulaC21H36O7
Molecular Weight400.51 g/mol
Exact Mass400.25
IUPAC Name2-[3-ethoxy-2-[2-hydroxy-2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethoxy]propoxy]-1-(7-oxabicyclo[4.1.0]heptan-3-yl)ethanol
SMILESCCOCC(COCC(O)C1CCC2OC2C1)OCC(O)C1CCC2OC2C1
InChIInChI=1S/C21H36O7/c1-2-24-9-15(26-12-17(23)14-4-6-19-21(8-14)28-19)10-25-11-16(22)13-3-5-18-20(7-13)27-18/h13-23H,2-12H2,1H3
InChIKeyVKEUJDQSJAZRLV-UHFFFAOYSA-N
XLogP1.28
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.51
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 2-[3-ethoxy-2-[2-hydroxy-2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethoxy]propoxy]-1-(7-oxabicyclo[4.1.0]heptan-3-yl)ethanol?
The IUPAC name of 2-[3-ethoxy-2-[2-hydroxy-2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethoxy]propoxy]-1-(7-oxabicyclo[4.1.0]heptan-3-yl)ethanol (CID 59106321) is 2-[3-ethoxy-2-[2-hydroxy-2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethoxy]propoxy]-1-(7-oxabicyclo[4.1.0]heptan-3-yl)ethanol.
What is the SMILES notation for 2-[3-ethoxy-2-[2-hydroxy-2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethoxy]propoxy]-1-(7-oxabicyclo[4.1.0]heptan-3-yl)ethanol?
The canonical SMILES for 2-[3-ethoxy-2-[2-hydroxy-2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethoxy]propoxy]-1-(7-oxabicyclo[4.1.0]heptan-3-yl)ethanol is CCOCC(COCC(O)C1CCC2OC2C1)OCC(O)C1CCC2OC2C1.
What is the InChIKey of 2-[3-ethoxy-2-[2-hydroxy-2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethoxy]propoxy]-1-(7-oxabicyclo[4.1.0]heptan-3-yl)ethanol?
The InChIKey is VKEUJDQSJAZRLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O7/c1-2-24-9-15(26-12-17(23)14-4-6-19-21(8-14)28-19)10-25-11-16(22)13-3-5-18-20(7-13)27-18/h13-23H,2-12H2,1H3.
What are the key properties of 2-[3-ethoxy-2-[2-hydroxy-2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethoxy]propoxy]-1-(7-oxabicyclo[4.1.0]heptan-3-yl)ethanol?
2-[3-ethoxy-2-[2-hydroxy-2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethoxy]propoxy]-1-(7-oxabicyclo[4.1.0]heptan-3-yl)ethanol has a molecular weight of 400.51 g/mol, XLogP of 1.28, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-ethoxy-2-[2-hydroxy-2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethoxy]propoxy]-1-(7-oxabicyclo[4.1.0]heptan-3-yl)ethanol is sourced from PubChem (CID 59106321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).