[9-methyl-7-[[4-[(3-methyloxetan-3-yl)methoxy]phenyl]methylperoxy]-9H-fluoren-2-yl] 4-[(3-ethyloxetan-3-yl)methoxy]benzoate

C39H40O8 — CID 21044879

About [9-methyl-7-[[4-[(3-methyloxetan-3-yl)methoxy]phenyl]methylperoxy]-9H-fluoren-2-yl] 4-[(3-ethyloxetan-3-yl)methoxy]benzoate

[9-methyl-7-[[4-[(3-methyloxetan-3-yl)methoxy]phenyl]methylperoxy]-9H-fluoren-2-yl] 4-[(3-ethyloxetan-3-yl)methoxy]benzoate (PubChem CID 21044879) has the molecular formula C39H40O8 and a molecular weight of 636.74 g/mol. Its IUPAC name is [9-methyl-7-[[4-[(3-methyloxetan-3-yl)methoxy]phenyl]methylperoxy]-9H-fluoren-2-yl] 4-[(3-ethyloxetan-3-yl)methoxy]benzoate.

Molecular Properties

• Compound Name: [9-methyl-7-[[4-[(3-methyloxetan-3-yl)methoxy]phenyl]methylperoxy]-9H-fluoren-2-yl] 4-[(3-ethyloxetan-3-yl)methoxy]benzoate
• PubChem CID: 21044879
• Molecular Formula: C39H40O8
• Molecular Weight: 636.74 g/mol
• Exact Mass: 636.27
• IUPAC Name: [9-methyl-7-[[4-[(3-methyloxetan-3-yl)methoxy]phenyl]methylperoxy]-9H-fluoren-2-yl] 4-[(3-ethyloxetan-3-yl)methoxy]benzoate
• SMILES: CCC1(COc2ccc(C(=O)Oc3ccc4c(c3)C(C)c3cc(OOCc5ccc(OCC6(C)COC6)cc5)ccc3-4)cc2)COC1
• InChI: InChI=1S/C39H40O8/c1-4-39(23-42-24-39)25-44-30-11-7-28(8-12-30)37(40)46-31-13-15-33-34-16-14-32(18-36(34)26(2)35(33)17-31)47-45-19-27-5-9-29(10-6-27)43-22-38(3)20-41-21-38/h5-18,26H,4,19-25H2,1-3H3
• InChIKey: PVJOBZIETKIAGG-UHFFFAOYSA-N
• XLogP: 7.77
• TPSA: 81.68 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.74
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [9-methyl-7-[[4-[(3-methyloxetan-3-yl)methoxy]phenyl]methylperoxy]-9H-fluoren-2-yl] 4-[(3-ethyloxetan-3-yl)methoxy]benzoate?

The IUPAC name of [9-methyl-7-[[4-[(3-methyloxetan-3-yl)methoxy]phenyl]methylperoxy]-9H-fluoren-2-yl] 4-[(3-ethyloxetan-3-yl)methoxy]benzoate (CID 21044879) is [9-methyl-7-[[4-[(3-methyloxetan-3-yl)methoxy]phenyl]methylperoxy]-9H-fluoren-2-yl] 4-[(3-ethyloxetan-3-yl)methoxy]benzoate.

What is the SMILES notation for [9-methyl-7-[[4-[(3-methyloxetan-3-yl)methoxy]phenyl]methylperoxy]-9H-fluoren-2-yl] 4-[(3-ethyloxetan-3-yl)methoxy]benzoate?

The canonical SMILES for [9-methyl-7-[[4-[(3-methyloxetan-3-yl)methoxy]phenyl]methylperoxy]-9H-fluoren-2-yl] 4-[(3-ethyloxetan-3-yl)methoxy]benzoate is CCC1(COc2ccc(C(=O)Oc3ccc4c(c3)C(C)c3cc(OOCc5ccc(OCC6(C)COC6)cc5)ccc3-4)cc2)COC1.

What is the InChIKey of [9-methyl-7-[[4-[(3-methyloxetan-3-yl)methoxy]phenyl]methylperoxy]-9H-fluoren-2-yl] 4-[(3-ethyloxetan-3-yl)methoxy]benzoate?

The InChIKey is PVJOBZIETKIAGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40O8/c1-4-39(23-42-24-39)25-44-30-11-7-28(8-12-30)37(40)46-31-13-15-33-34-16-14-32(18-36(34)26(2)35(33)17-31)47-45-19-27-5-9-29(10-6-27)43-22-38(3)20-41-21-38/h5-18,26H,4,19-25H2,1-3H3.

What are the key properties of [9-methyl-7-[[4-[(3-methyloxetan-3-yl)methoxy]phenyl]methylperoxy]-9H-fluoren-2-yl] 4-[(3-ethyloxetan-3-yl)methoxy]benzoate?

[9-methyl-7-[[4-[(3-methyloxetan-3-yl)methoxy]phenyl]methylperoxy]-9H-fluoren-2-yl] 4-[(3-ethyloxetan-3-yl)methoxy]benzoate has a molecular weight of 636.74 g/mol, XLogP of 7.77, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [9-methyl-7-[[4-[(3-methyloxetan-3-yl)methoxy]phenyl]methylperoxy]-9H-fluoren-2-yl] 4-[(3-ethyloxetan-3-yl)methoxy]benzoate is sourced from PubChem (CID 21044879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).