tetrakis[2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-2-oxoethyl] pentane-1,2,3,5-tetracarboxylate

C45H60O20 — CID 140922087

About tetrakis[2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-2-oxoethyl] pentane-1,2,3,5-tetracarboxylate

tetrakis[2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-2-oxoethyl] pentane-1,2,3,5-tetracarboxylate (PubChem CID 140922087) has the molecular formula C45H60O20 and a molecular weight of 920.95 g/mol. Its IUPAC name is tetrakis[2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-2-oxoethyl] pentane-1,2,3,5-tetracarboxylate.

Molecular Properties

• Compound Name: tetrakis[2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-2-oxoethyl] pentane-1,2,3,5-tetracarboxylate
• PubChem CID: 140922087
• Molecular Formula: C45H60O20
• Molecular Weight: 920.95 g/mol
• Exact Mass: 920.37
• IUPAC Name: tetrakis[2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-2-oxoethyl] pentane-1,2,3,5-tetracarboxylate
• SMILES: O=C(CCC(C(=O)OCC(=O)OCC1CCC2OC2C1)C(CC(=O)OCC(=O)OCC1CCC2OC2C1)C(=O)OCC(=O)OCC1CCC2OC2C1)OCC(=O)OCC1CCC2OC2C1
• InChI: InChI=1S/C45H60O20/c46-38(58-20-40(48)54-16-24-1-6-30-34(11-24)62-30)10-5-28(44(52)60-22-42(50)56-18-26-3-8-32-36(13-26)64-32)29(45(53)61-23-43(51)57-19-27-4-9-33-37(14-27)65-33)15-39(47)59-21-41(49)55-17-25-2-7-31-35(12-25)63-31/h24-37H,1-23H2
• InChIKey: BEZNOXVDNZONCQ-UHFFFAOYSA-N
• XLogP: 2.00
• TPSA: 260.52 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 24
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	920.95
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tetrakis[2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-2-oxoethyl] pentane-1,2,3,5-tetracarboxylate?

The IUPAC name of tetrakis[2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-2-oxoethyl] pentane-1,2,3,5-tetracarboxylate (CID 140922087) is tetrakis[2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-2-oxoethyl] pentane-1,2,3,5-tetracarboxylate.

What is the SMILES notation for tetrakis[2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-2-oxoethyl] pentane-1,2,3,5-tetracarboxylate?

The canonical SMILES for tetrakis[2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-2-oxoethyl] pentane-1,2,3,5-tetracarboxylate is O=C(CCC(C(=O)OCC(=O)OCC1CCC2OC2C1)C(CC(=O)OCC(=O)OCC1CCC2OC2C1)C(=O)OCC(=O)OCC1CCC2OC2C1)OCC(=O)OCC1CCC2OC2C1.

What is the InChIKey of tetrakis[2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-2-oxoethyl] pentane-1,2,3,5-tetracarboxylate?

The InChIKey is BEZNOXVDNZONCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H60O20/c46-38(58-20-40(48)54-16-24-1-6-30-34(11-24)62-30)10-5-28(44(52)60-22-42(50)56-18-26-3-8-32-36(13-26)64-32)29(45(53)61-23-43(51)57-19-27-4-9-33-37(14-27)65-33)15-39(47)59-21-41(49)55-17-25-2-7-31-35(12-25)63-31/h24-37H,1-23H2.

What are the key properties of tetrakis[2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-2-oxoethyl] pentane-1,2,3,5-tetracarboxylate?

tetrakis[2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-2-oxoethyl] pentane-1,2,3,5-tetracarboxylate has a molecular weight of 920.95 g/mol, XLogP of 2.00, 24 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for tetrakis[2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-2-oxoethyl] pentane-1,2,3,5-tetracarboxylate is sourced from PubChem (CID 140922087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).