3-[2-[2,2-bis[2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)ethoxymethyl]butoxy]ethoxymethyl]-7-oxabicyclo[4.1.0]heptane

C33H56O9 — CID 20662816

About 3-[2-[2,2-bis[2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)ethoxymethyl]butoxy]ethoxymethyl]-7-oxabicyclo[4.1.0]heptane

3-[2-[2,2-bis[2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)ethoxymethyl]butoxy]ethoxymethyl]-7-oxabicyclo[4.1.0]heptane (PubChem CID 20662816) has the molecular formula C33H56O9 and a molecular weight of 596.80 g/mol. Its IUPAC name is 3-[2-[2,2-bis[2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)ethoxymethyl]butoxy]ethoxymethyl]-7-oxabicyclo[4.1.0]heptane.

Molecular Properties

• Compound Name: 3-[2-[2,2-bis[2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)ethoxymethyl]butoxy]ethoxymethyl]-7-oxabicyclo[4.1.0]heptane
• PubChem CID: 20662816
• Molecular Formula: C33H56O9
• Molecular Weight: 596.80 g/mol
• Exact Mass: 596.39
• IUPAC Name: 3-[2-[2,2-bis[2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)ethoxymethyl]butoxy]ethoxymethyl]-7-oxabicyclo[4.1.0]heptane
• SMILES: CCC(COCCOCC1CCC2OC2C1)(COCCOCC1CCC2OC2C1)COCCOCC1CCC2OC2C1
• InChI: InChI=1S/C33H56O9/c1-2-33(21-37-12-9-34-18-24-3-6-27-30(15-24)40-27,22-38-13-10-35-19-25-4-7-28-31(16-25)41-28)23-39-14-11-36-20-26-5-8-29-32(17-26)42-29/h24-32H,2-23H2,1H3
• InChIKey: WYMOQKHMANPNSZ-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 92.97 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.80
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2,2-bis[2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)ethoxymethyl]butoxy]ethoxymethyl]-7-oxabicyclo[4.1.0]heptane?

The IUPAC name of 3-[2-[2,2-bis[2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)ethoxymethyl]butoxy]ethoxymethyl]-7-oxabicyclo[4.1.0]heptane (CID 20662816) is 3-[2-[2,2-bis[2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)ethoxymethyl]butoxy]ethoxymethyl]-7-oxabicyclo[4.1.0]heptane.

What is the SMILES notation for 3-[2-[2,2-bis[2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)ethoxymethyl]butoxy]ethoxymethyl]-7-oxabicyclo[4.1.0]heptane?

The canonical SMILES for 3-[2-[2,2-bis[2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)ethoxymethyl]butoxy]ethoxymethyl]-7-oxabicyclo[4.1.0]heptane is CCC(COCCOCC1CCC2OC2C1)(COCCOCC1CCC2OC2C1)COCCOCC1CCC2OC2C1.

What is the InChIKey of 3-[2-[2,2-bis[2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)ethoxymethyl]butoxy]ethoxymethyl]-7-oxabicyclo[4.1.0]heptane?

The InChIKey is WYMOQKHMANPNSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H56O9/c1-2-33(21-37-12-9-34-18-24-3-6-27-30(15-24)40-27,22-38-13-10-35-19-25-4-7-28-31(16-25)41-28)23-39-14-11-36-20-26-5-8-29-32(17-26)42-29/h24-32H,2-23H2,1H3.

What are the key properties of 3-[2-[2,2-bis[2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)ethoxymethyl]butoxy]ethoxymethyl]-7-oxabicyclo[4.1.0]heptane?

3-[2-[2,2-bis[2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)ethoxymethyl]butoxy]ethoxymethyl]-7-oxabicyclo[4.1.0]heptane has a molecular weight of 596.80 g/mol, XLogP of 4.18, 22 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2,2-bis[2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)ethoxymethyl]butoxy]ethoxymethyl]-7-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 20662816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).