[6-[(2-methylpropan-2-yl)oxycarbonyl]-2,2-diphenyl-1,3-benzodioxol-4-yl] 7-[(7-hydroxy-2,2-diphenyl-1,3-benzodioxol-5-yl)methoxy]-2,2-diphenyl-1,3-benzodioxole-5-carboxylate

C64H48O12 — CID 164819954

About [6-[(2-methylpropan-2-yl)oxycarbonyl]-2,2-diphenyl-1,3-benzodioxol-4-yl] 7-[(7-hydroxy-2,2-diphenyl-1,3-benzodioxol-5-yl)methoxy]-2,2-diphenyl-1,3-benzodioxole-5-carboxylate

[6-[(2-methylpropan-2-yl)oxycarbonyl]-2,2-diphenyl-1,3-benzodioxol-4-yl] 7-[(7-hydroxy-2,2-diphenyl-1,3-benzodioxol-5-yl)methoxy]-2,2-diphenyl-1,3-benzodioxole-5-carboxylate (PubChem CID 164819954) has the molecular formula C64H48O12 and a molecular weight of 1009.08 g/mol. Its IUPAC name is [6-[(2-methylpropan-2-yl)oxycarbonyl]-2,2-diphenyl-1,3-benzodioxol-4-yl] 7-[(7-hydroxy-2,2-diphenyl-1,3-benzodioxol-5-yl)methoxy]-2,2-diphenyl-1,3-benzodioxole-5-carboxylate.

Molecular Properties

• Compound Name: [6-[(2-methylpropan-2-yl)oxycarbonyl]-2,2-diphenyl-1,3-benzodioxol-4-yl] 7-[(7-hydroxy-2,2-diphenyl-1,3-benzodioxol-5-yl)methoxy]-2,2-diphenyl-1,3-benzodioxole-5-carboxylate
• PubChem CID: 164819954
• Molecular Formula: C64H48O12
• Molecular Weight: 1009.08 g/mol
• Exact Mass: 1008.31
• IUPAC Name: [6-[(2-methylpropan-2-yl)oxycarbonyl]-2,2-diphenyl-1,3-benzodioxol-4-yl] 7-[(7-hydroxy-2,2-diphenyl-1,3-benzodioxol-5-yl)methoxy]-2,2-diphenyl-1,3-benzodioxole-5-carboxylate
• SMILES: CC(C)(C)OC(=O)c1cc(OC(=O)c2cc(OCc3cc(O)c4c(c3)OC(c3ccccc3)(c3ccccc3)O4)c3c(c2)OC(c2ccccc2)(c2ccccc2)O3)c2c(c1)OC(c1ccccc1)(c1ccccc1)O2
• InChI: InChI=1S/C64H48O12/c1-61(2,3)76-60(67)43-37-52(58-55(39-43)72-64(75-58,48-30-18-8-19-31-48)49-32-20-9-21-33-49)69-59(66)42-36-51(57-54(38-42)71-63(74-57,46-26-14-6-15-27-46)47-28-16-7-17-29-47)68-40-41-34-50(65)56-53(35-41)70-62(73-56,44-22-10-4-11-23-44)45-24-12-5-13-25-45/h4-39,65H,40H2,1-3H3
• InChIKey: SKZOTHZPRQPBKX-UHFFFAOYSA-N
• XLogP: 13.16
• TPSA: 137.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1009.08
LogP ≤ 5	13.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-[(2-methylpropan-2-yl)oxycarbonyl]-2,2-diphenyl-1,3-benzodioxol-4-yl] 7-[(7-hydroxy-2,2-diphenyl-1,3-benzodioxol-5-yl)methoxy]-2,2-diphenyl-1,3-benzodioxole-5-carboxylate?

The IUPAC name of [6-[(2-methylpropan-2-yl)oxycarbonyl]-2,2-diphenyl-1,3-benzodioxol-4-yl] 7-[(7-hydroxy-2,2-diphenyl-1,3-benzodioxol-5-yl)methoxy]-2,2-diphenyl-1,3-benzodioxole-5-carboxylate (CID 164819954) is [6-[(2-methylpropan-2-yl)oxycarbonyl]-2,2-diphenyl-1,3-benzodioxol-4-yl] 7-[(7-hydroxy-2,2-diphenyl-1,3-benzodioxol-5-yl)methoxy]-2,2-diphenyl-1,3-benzodioxole-5-carboxylate.

What is the SMILES notation for [6-[(2-methylpropan-2-yl)oxycarbonyl]-2,2-diphenyl-1,3-benzodioxol-4-yl] 7-[(7-hydroxy-2,2-diphenyl-1,3-benzodioxol-5-yl)methoxy]-2,2-diphenyl-1,3-benzodioxole-5-carboxylate?

The canonical SMILES for [6-[(2-methylpropan-2-yl)oxycarbonyl]-2,2-diphenyl-1,3-benzodioxol-4-yl] 7-[(7-hydroxy-2,2-diphenyl-1,3-benzodioxol-5-yl)methoxy]-2,2-diphenyl-1,3-benzodioxole-5-carboxylate is CC(C)(C)OC(=O)c1cc(OC(=O)c2cc(OCc3cc(O)c4c(c3)OC(c3ccccc3)(c3ccccc3)O4)c3c(c2)OC(c2ccccc2)(c2ccccc2)O3)c2c(c1)OC(c1ccccc1)(c1ccccc1)O2.

What is the InChIKey of [6-[(2-methylpropan-2-yl)oxycarbonyl]-2,2-diphenyl-1,3-benzodioxol-4-yl] 7-[(7-hydroxy-2,2-diphenyl-1,3-benzodioxol-5-yl)methoxy]-2,2-diphenyl-1,3-benzodioxole-5-carboxylate?

The InChIKey is SKZOTHZPRQPBKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H48O12/c1-61(2,3)76-60(67)43-37-52(58-55(39-43)72-64(75-58,48-30-18-8-19-31-48)49-32-20-9-21-33-49)69-59(66)42-36-51(57-54(38-42)71-63(74-57,46-26-14-6-15-27-46)47-28-16-7-17-29-47)68-40-41-34-50(65)56-53(35-41)70-62(73-56,44-22-10-4-11-23-44)45-24-12-5-13-25-45/h4-39,65H,40H2,1-3H3.

What are the key properties of [6-[(2-methylpropan-2-yl)oxycarbonyl]-2,2-diphenyl-1,3-benzodioxol-4-yl] 7-[(7-hydroxy-2,2-diphenyl-1,3-benzodioxol-5-yl)methoxy]-2,2-diphenyl-1,3-benzodioxole-5-carboxylate?

[6-[(2-methylpropan-2-yl)oxycarbonyl]-2,2-diphenyl-1,3-benzodioxol-4-yl] 7-[(7-hydroxy-2,2-diphenyl-1,3-benzodioxol-5-yl)methoxy]-2,2-diphenyl-1,3-benzodioxole-5-carboxylate has a molecular weight of 1009.08 g/mol, XLogP of 13.16, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[(2-methylpropan-2-yl)oxycarbonyl]-2,2-diphenyl-1,3-benzodioxol-4-yl] 7-[(7-hydroxy-2,2-diphenyl-1,3-benzodioxol-5-yl)methoxy]-2,2-diphenyl-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 164819954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).