(6-formyl-2,2-diphenyl-1,3-benzodioxol-4-yl) 2,2-diphenyl-7-phenylmethoxy-1,3-benzodioxole-5-carboxylate

C47H32O8 — CID 164819961

About (6-formyl-2,2-diphenyl-1,3-benzodioxol-4-yl) 2,2-diphenyl-7-phenylmethoxy-1,3-benzodioxole-5-carboxylate

(6-formyl-2,2-diphenyl-1,3-benzodioxol-4-yl) 2,2-diphenyl-7-phenylmethoxy-1,3-benzodioxole-5-carboxylate (PubChem CID 164819961) has the molecular formula C47H32O8 and a molecular weight of 724.77 g/mol. Its IUPAC name is (6-formyl-2,2-diphenyl-1,3-benzodioxol-4-yl) 2,2-diphenyl-7-phenylmethoxy-1,3-benzodioxole-5-carboxylate.

Molecular Properties

• Compound Name: (6-formyl-2,2-diphenyl-1,3-benzodioxol-4-yl) 2,2-diphenyl-7-phenylmethoxy-1,3-benzodioxole-5-carboxylate
• PubChem CID: 164819961
• Molecular Formula: C47H32O8
• Molecular Weight: 724.77 g/mol
• Exact Mass: 724.21
• IUPAC Name: (6-formyl-2,2-diphenyl-1,3-benzodioxol-4-yl) 2,2-diphenyl-7-phenylmethoxy-1,3-benzodioxole-5-carboxylate
• SMILES: O=Cc1cc(OC(=O)c2cc(OCc3ccccc3)c3c(c2)OC(c2ccccc2)(c2ccccc2)O3)c2c(c1)OC(c1ccccc1)(c1ccccc1)O2
• InChI: InChI=1S/C47H32O8/c48-30-33-26-40(44-41(27-33)52-46(55-44,35-18-8-2-9-19-35)36-20-10-3-11-21-36)51-45(49)34-28-39(50-31-32-16-6-1-7-17-32)43-42(29-34)53-47(54-43,37-22-12-4-13-23-37)38-24-14-5-15-25-38/h1-30H,31H2
• InChIKey: BVXICAGYNXFUDA-UHFFFAOYSA-N
• XLogP: 9.64
• TPSA: 89.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.77
LogP ≤ 5	9.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6-formyl-2,2-diphenyl-1,3-benzodioxol-4-yl) 2,2-diphenyl-7-phenylmethoxy-1,3-benzodioxole-5-carboxylate?

The IUPAC name of (6-formyl-2,2-diphenyl-1,3-benzodioxol-4-yl) 2,2-diphenyl-7-phenylmethoxy-1,3-benzodioxole-5-carboxylate (CID 164819961) is (6-formyl-2,2-diphenyl-1,3-benzodioxol-4-yl) 2,2-diphenyl-7-phenylmethoxy-1,3-benzodioxole-5-carboxylate.

What is the SMILES notation for (6-formyl-2,2-diphenyl-1,3-benzodioxol-4-yl) 2,2-diphenyl-7-phenylmethoxy-1,3-benzodioxole-5-carboxylate?

The canonical SMILES for (6-formyl-2,2-diphenyl-1,3-benzodioxol-4-yl) 2,2-diphenyl-7-phenylmethoxy-1,3-benzodioxole-5-carboxylate is O=Cc1cc(OC(=O)c2cc(OCc3ccccc3)c3c(c2)OC(c2ccccc2)(c2ccccc2)O3)c2c(c1)OC(c1ccccc1)(c1ccccc1)O2.

What is the InChIKey of (6-formyl-2,2-diphenyl-1,3-benzodioxol-4-yl) 2,2-diphenyl-7-phenylmethoxy-1,3-benzodioxole-5-carboxylate?

The InChIKey is BVXICAGYNXFUDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H32O8/c48-30-33-26-40(44-41(27-33)52-46(55-44,35-18-8-2-9-19-35)36-20-10-3-11-21-36)51-45(49)34-28-39(50-31-32-16-6-1-7-17-32)43-42(29-34)53-47(54-43,37-22-12-4-13-23-37)38-24-14-5-15-25-38/h1-30H,31H2.

What are the key properties of (6-formyl-2,2-diphenyl-1,3-benzodioxol-4-yl) 2,2-diphenyl-7-phenylmethoxy-1,3-benzodioxole-5-carboxylate?

(6-formyl-2,2-diphenyl-1,3-benzodioxol-4-yl) 2,2-diphenyl-7-phenylmethoxy-1,3-benzodioxole-5-carboxylate has a molecular weight of 724.77 g/mol, XLogP of 9.64, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6-formyl-2,2-diphenyl-1,3-benzodioxol-4-yl) 2,2-diphenyl-7-phenylmethoxy-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 164819961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).