[(2S)-octan-2-yl] 4-[4-[4-[9-[4-[4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]phenoxy]carbonylphenoxy]nonoxy]benzoyl]oxyphenyl]benzoate

C65H76O10 — CID 101213616

About [(2S)-octan-2-yl] 4-[4-[4-[9-[4-[4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]phenoxy]carbonylphenoxy]nonoxy]benzoyl]oxyphenyl]benzoate

[(2S)-octan-2-yl] 4-[4-[4-[9-[4-[4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]phenoxy]carbonylphenoxy]nonoxy]benzoyl]oxyphenyl]benzoate (PubChem CID 101213616) has the molecular formula C65H76O10 and a molecular weight of 1017.31 g/mol. Its IUPAC name is [(2S)-octan-2-yl] 4-[4-[4-[9-[4-[4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]phenoxy]carbonylphenoxy]nonoxy]benzoyl]oxyphenyl]benzoate.

Molecular Properties

• Compound Name: [(2S)-octan-2-yl] 4-[4-[4-[9-[4-[4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]phenoxy]carbonylphenoxy]nonoxy]benzoyl]oxyphenyl]benzoate
• PubChem CID: 101213616
• Molecular Formula: C65H76O10
• Molecular Weight: 1017.31 g/mol
• Exact Mass: 1016.54
• IUPAC Name: [(2S)-octan-2-yl] 4-[4-[4-[9-[4-[4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]phenoxy]carbonylphenoxy]nonoxy]benzoyl]oxyphenyl]benzoate
• SMILES: CCCCCC[C@H](C)OC(=O)c1ccc(-c2ccc(OC(=O)c3ccc(OCCCCCCCCCOc4ccc(C(=O)Oc5ccc(-c6ccc(C(=O)O[C@@H](C)CCCCCC)cc6)cc5)cc4)cc3)cc2)cc1
• InChI: InChI=1S/C65H76O10/c1-5-7-9-16-20-48(3)72-62(66)54-26-22-50(23-27-54)52-30-42-60(43-31-52)74-64(68)56-34-38-58(39-35-56)70-46-18-14-12-11-13-15-19-47-71-59-40-36-57(37-41-59)65(69)75-61-44-32-53(33-45-61)51-24-28-55(29-25-51)63(67)73-49(4)21-17-10-8-6-2/h22-45,48-49H,5-21,46-47H2,1-4H3/t48-,49-/m0/s1
• InChIKey: BABMOIJINIGEEV-GTMCEHENSA-N
• XLogP: 16.68
• TPSA: 123.66 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 32
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1017.31
LogP ≤ 5	16.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-octan-2-yl] 4-[4-[4-[9-[4-[4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]phenoxy]carbonylphenoxy]nonoxy]benzoyl]oxyphenyl]benzoate?

The IUPAC name of [(2S)-octan-2-yl] 4-[4-[4-[9-[4-[4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]phenoxy]carbonylphenoxy]nonoxy]benzoyl]oxyphenyl]benzoate (CID 101213616) is [(2S)-octan-2-yl] 4-[4-[4-[9-[4-[4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]phenoxy]carbonylphenoxy]nonoxy]benzoyl]oxyphenyl]benzoate.

What is the SMILES notation for [(2S)-octan-2-yl] 4-[4-[4-[9-[4-[4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]phenoxy]carbonylphenoxy]nonoxy]benzoyl]oxyphenyl]benzoate?

The canonical SMILES for [(2S)-octan-2-yl] 4-[4-[4-[9-[4-[4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]phenoxy]carbonylphenoxy]nonoxy]benzoyl]oxyphenyl]benzoate is CCCCCC[C@H](C)OC(=O)c1ccc(-c2ccc(OC(=O)c3ccc(OCCCCCCCCCOc4ccc(C(=O)Oc5ccc(-c6ccc(C(=O)O[C@@H](C)CCCCCC)cc6)cc5)cc4)cc3)cc2)cc1.

What is the InChIKey of [(2S)-octan-2-yl] 4-[4-[4-[9-[4-[4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]phenoxy]carbonylphenoxy]nonoxy]benzoyl]oxyphenyl]benzoate?

The InChIKey is BABMOIJINIGEEV-GTMCEHENSA-N. The full InChI is InChI=1S/C65H76O10/c1-5-7-9-16-20-48(3)72-62(66)54-26-22-50(23-27-54)52-30-42-60(43-31-52)74-64(68)56-34-38-58(39-35-56)70-46-18-14-12-11-13-15-19-47-71-59-40-36-57(37-41-59)65(69)75-61-44-32-53(33-45-61)51-24-28-55(29-25-51)63(67)73-49(4)21-17-10-8-6-2/h22-45,48-49H,5-21,46-47H2,1-4H3/t48-,49-/m0/s1.

What are the key properties of [(2S)-octan-2-yl] 4-[4-[4-[9-[4-[4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]phenoxy]carbonylphenoxy]nonoxy]benzoyl]oxyphenyl]benzoate?

[(2S)-octan-2-yl] 4-[4-[4-[9-[4-[4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]phenoxy]carbonylphenoxy]nonoxy]benzoyl]oxyphenyl]benzoate has a molecular weight of 1017.31 g/mol, XLogP of 16.68, 32 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-octan-2-yl] 4-[4-[4-[9-[4-[4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]phenoxy]carbonylphenoxy]nonoxy]benzoyl]oxyphenyl]benzoate is sourced from PubChem (CID 101213616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).