2-[4-[2-[4-(oxiran-2-ylmethoxy)benzoyl]oxypropan-2-yl]phenyl]propan-2-yl 4-(oxiran-2-ylmethoxy)benzoate

C32H34O8 — CID 20607537

About 2-[4-[2-[4-(oxiran-2-ylmethoxy)benzoyl]oxypropan-2-yl]phenyl]propan-2-yl 4-(oxiran-2-ylmethoxy)benzoate

2-[4-[2-[4-(oxiran-2-ylmethoxy)benzoyl]oxypropan-2-yl]phenyl]propan-2-yl 4-(oxiran-2-ylmethoxy)benzoate (PubChem CID 20607537) has the molecular formula C32H34O8 and a molecular weight of 546.62 g/mol. Its IUPAC name is 2-[4-[2-[4-(oxiran-2-ylmethoxy)benzoyl]oxypropan-2-yl]phenyl]propan-2-yl 4-(oxiran-2-ylmethoxy)benzoate.

Molecular Properties

• Compound Name: 2-[4-[2-[4-(oxiran-2-ylmethoxy)benzoyl]oxypropan-2-yl]phenyl]propan-2-yl 4-(oxiran-2-ylmethoxy)benzoate
• PubChem CID: 20607537
• Molecular Formula: C32H34O8
• Molecular Weight: 546.62 g/mol
• Exact Mass: 546.23
• IUPAC Name: 2-[4-[2-[4-(oxiran-2-ylmethoxy)benzoyl]oxypropan-2-yl]phenyl]propan-2-yl 4-(oxiran-2-ylmethoxy)benzoate
• SMILES: CC(C)(OC(=O)c1ccc(OCC2CO2)cc1)c1ccc(C(C)(C)OC(=O)c2ccc(OCC3CO3)cc2)cc1
• InChI: InChI=1S/C32H34O8/c1-31(2,39-29(33)21-5-13-25(14-6-21)35-17-27-19-37-27)23-9-11-24(12-10-23)32(3,4)40-30(34)22-7-15-26(16-8-22)36-18-28-20-38-28/h5-16,27-28H,17-20H2,1-4H3
• InChIKey: VHIWUQCEVPIAQA-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 96.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.62
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-(oxiran-2-ylmethoxy)benzoyl]oxypropan-2-yl]phenyl]propan-2-yl 4-(oxiran-2-ylmethoxy)benzoate?

The IUPAC name of 2-[4-[2-[4-(oxiran-2-ylmethoxy)benzoyl]oxypropan-2-yl]phenyl]propan-2-yl 4-(oxiran-2-ylmethoxy)benzoate (CID 20607537) is 2-[4-[2-[4-(oxiran-2-ylmethoxy)benzoyl]oxypropan-2-yl]phenyl]propan-2-yl 4-(oxiran-2-ylmethoxy)benzoate.

What is the SMILES notation for 2-[4-[2-[4-(oxiran-2-ylmethoxy)benzoyl]oxypropan-2-yl]phenyl]propan-2-yl 4-(oxiran-2-ylmethoxy)benzoate?

The canonical SMILES for 2-[4-[2-[4-(oxiran-2-ylmethoxy)benzoyl]oxypropan-2-yl]phenyl]propan-2-yl 4-(oxiran-2-ylmethoxy)benzoate is CC(C)(OC(=O)c1ccc(OCC2CO2)cc1)c1ccc(C(C)(C)OC(=O)c2ccc(OCC3CO3)cc2)cc1.

What is the InChIKey of 2-[4-[2-[4-(oxiran-2-ylmethoxy)benzoyl]oxypropan-2-yl]phenyl]propan-2-yl 4-(oxiran-2-ylmethoxy)benzoate?

The InChIKey is VHIWUQCEVPIAQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34O8/c1-31(2,39-29(33)21-5-13-25(14-6-21)35-17-27-19-37-27)23-9-11-24(12-10-23)32(3,4)40-30(34)22-7-15-26(16-8-22)36-18-28-20-38-28/h5-16,27-28H,17-20H2,1-4H3.

What are the key properties of 2-[4-[2-[4-(oxiran-2-ylmethoxy)benzoyl]oxypropan-2-yl]phenyl]propan-2-yl 4-(oxiran-2-ylmethoxy)benzoate?

2-[4-[2-[4-(oxiran-2-ylmethoxy)benzoyl]oxypropan-2-yl]phenyl]propan-2-yl 4-(oxiran-2-ylmethoxy)benzoate has a molecular weight of 546.62 g/mol, XLogP of 5.43, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[4-(oxiran-2-ylmethoxy)benzoyl]oxypropan-2-yl]phenyl]propan-2-yl 4-(oxiran-2-ylmethoxy)benzoate is sourced from PubChem (CID 20607537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).