[2,5-bis[[4-[4-[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]butoxy]benzoyl]oxy]phenyl]methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate

C51H80O12Si6 — CID 100914830

About [2,5-bis[[4-[4-[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]butoxy]benzoyl]oxy]phenyl]methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate

[2,5-bis[[4-[4-[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]butoxy]benzoyl]oxy]phenyl]methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 100914830) has the molecular formula C51H80O12Si6 and a molecular weight of 1053.70 g/mol. Its IUPAC name is [2,5-bis[[4-[4-[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]butoxy]benzoyl]oxy]phenyl]methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

• Compound Name: [2,5-bis[[4-[4-[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]butoxy]benzoyl]oxy]phenyl]methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
• PubChem CID: 100914830
• Molecular Formula: C51H80O12Si6
• Molecular Weight: 1053.70 g/mol
• Exact Mass: 1052.43
• IUPAC Name: [2,5-bis[[4-[4-[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]butoxy]benzoyl]oxy]phenyl]methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
• SMILES: C[Si](C)(C)O[Si](C)(C)O[Si](C)(C)CCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCC[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C)cc3)c(COC(=O)C3CC4C=CC3C4)c2)cc1
• InChI: InChI=1S/C51H80O12Si6/c1-64(2,3)60-68(11,12)62-66(7,8)33-17-15-31-55-44-25-21-40(22-26-44)49(52)58-46-29-30-48(43(37-46)38-57-51(54)47-36-39-19-20-42(47)35-39)59-50(53)41-23-27-45(28-24-41)56-32-16-18-34-67(9,10)63-69(13,14)61-65(4,5)6/h19-30,37,39,42,47H,15-18,31-36,38H2,1-14H3
• InChIKey: ZESJBXRFPZCYRE-UHFFFAOYSA-N
• XLogP: 13.25
• TPSA: 134.28 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 27
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1053.70
LogP ≤ 5	13.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2,5-bis[[4-[4-[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]butoxy]benzoyl]oxy]phenyl]methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?

The IUPAC name of [2,5-bis[[4-[4-[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]butoxy]benzoyl]oxy]phenyl]methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 100914830) is [2,5-bis[[4-[4-[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]butoxy]benzoyl]oxy]phenyl]methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate.

What is the SMILES notation for [2,5-bis[[4-[4-[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]butoxy]benzoyl]oxy]phenyl]methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?

The canonical SMILES for [2,5-bis[[4-[4-[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]butoxy]benzoyl]oxy]phenyl]methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate is C[Si](C)(C)O[Si](C)(C)O[Si](C)(C)CCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCC[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C)cc3)c(COC(=O)C3CC4C=CC3C4)c2)cc1.

What is the InChIKey of [2,5-bis[[4-[4-[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]butoxy]benzoyl]oxy]phenyl]methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?

The InChIKey is ZESJBXRFPZCYRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H80O12Si6/c1-64(2,3)60-68(11,12)62-66(7,8)33-17-15-31-55-44-25-21-40(22-26-44)49(52)58-46-29-30-48(43(37-46)38-57-51(54)47-36-39-19-20-42(47)35-39)59-50(53)41-23-27-45(28-24-41)56-32-16-18-34-67(9,10)63-69(13,14)61-65(4,5)6/h19-30,37,39,42,47H,15-18,31-36,38H2,1-14H3.

What are the key properties of [2,5-bis[[4-[4-[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]butoxy]benzoyl]oxy]phenyl]methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?

[2,5-bis[[4-[4-[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]butoxy]benzoyl]oxy]phenyl]methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 1053.70 g/mol, XLogP of 13.25, 27 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [2,5-bis[[4-[4-[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]butoxy]benzoyl]oxy]phenyl]methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 100914830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).