[6-[4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoyl]oxynaphthalen-2-yl] 4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoate

C46H52O10 — CID 88957932

About [6-[4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoyl]oxynaphthalen-2-yl] 4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoate

[6-[4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoyl]oxynaphthalen-2-yl] 4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoate (PubChem CID 88957932) has the molecular formula C46H52O10 and a molecular weight of 764.91 g/mol. Its IUPAC name is [6-[4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoyl]oxynaphthalen-2-yl] 4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoate.

Molecular Properties

• Compound Name: [6-[4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoyl]oxynaphthalen-2-yl] 4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoate
• PubChem CID: 88957932
• Molecular Formula: C46H52O10
• Molecular Weight: 764.91 g/mol
• Exact Mass: 764.36
• IUPAC Name: [6-[4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoyl]oxynaphthalen-2-yl] 4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoate
• SMILES: CCCC(OCC1CCC2OC2C1)Oc1ccc(C(=O)Oc2ccc3cc(OC(=O)c4ccc(OC(CCC)OCC5CCC6OC6C5)cc4)ccc3c2)cc1
• InChI: InChI=1S/C46H52O10/c1-3-5-43(49-27-29-7-21-39-41(23-29)55-39)51-35-15-9-31(10-16-35)45(47)53-37-19-13-34-26-38(20-14-33(34)25-37)54-46(48)32-11-17-36(18-12-32)52-44(6-4-2)50-28-30-8-22-40-42(24-30)56-40/h9-20,25-26,29-30,39-44H,3-8,21-24,27-28H2,1-2H3
• InChIKey: KEYXVTNMDLNFHS-UHFFFAOYSA-N
• XLogP: 9.46
• TPSA: 114.58 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.91
LogP ≤ 5	9.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-[4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoyl]oxynaphthalen-2-yl] 4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoate?

The IUPAC name of [6-[4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoyl]oxynaphthalen-2-yl] 4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoate (CID 88957932) is [6-[4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoyl]oxynaphthalen-2-yl] 4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoate.

What is the SMILES notation for [6-[4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoyl]oxynaphthalen-2-yl] 4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoate?

The canonical SMILES for [6-[4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoyl]oxynaphthalen-2-yl] 4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoate is CCCC(OCC1CCC2OC2C1)Oc1ccc(C(=O)Oc2ccc3cc(OC(=O)c4ccc(OC(CCC)OCC5CCC6OC6C5)cc4)ccc3c2)cc1.

What is the InChIKey of [6-[4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoyl]oxynaphthalen-2-yl] 4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoate?

The InChIKey is KEYXVTNMDLNFHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H52O10/c1-3-5-43(49-27-29-7-21-39-41(23-29)55-39)51-35-15-9-31(10-16-35)45(47)53-37-19-13-34-26-38(20-14-33(34)25-37)54-46(48)32-11-17-36(18-12-32)52-44(6-4-2)50-28-30-8-22-40-42(24-30)56-40/h9-20,25-26,29-30,39-44H,3-8,21-24,27-28H2,1-2H3.

What are the key properties of [6-[4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoyl]oxynaphthalen-2-yl] 4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoate?

[6-[4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoyl]oxynaphthalen-2-yl] 4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoate has a molecular weight of 764.91 g/mol, XLogP of 9.46, 18 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoyl]oxynaphthalen-2-yl] 4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoate is sourced from PubChem (CID 88957932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).