tert-butyl 4-[2-[2-[2-[(2R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]-3-[2-[2-[2-[(4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]-5-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]benzoate

C53H82O28 — CID 155698444

About tert-butyl 4-[2-[2-[2-[(2R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]-3-[2-[2-[2-[(4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]-5-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]benzoate

tert-butyl 4-[2-[2-[2-[(2R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]-3-[2-[2-[2-[(4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]-5-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]benzoate (PubChem CID 155698444) has the molecular formula C53H82O28 and a molecular weight of 1167.21 g/mol. Its IUPAC name is tert-butyl 4-[2-[2-[2-[(2R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]-3-[2-[2-[2-[(4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]-5-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]benzoate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[2-[2-[(2R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]-3-[2-[2-[2-[(4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]-5-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]benzoate
• PubChem CID: 155698444
• Molecular Formula: C53H82O28
• Molecular Weight: 1167.21 g/mol
• Exact Mass: 1166.50
• IUPAC Name: tert-butyl 4-[2-[2-[2-[(2R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]-3-[2-[2-[2-[(4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]-5-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]benzoate
• SMILES: CC(=O)OC[C@H]1OC(OCCOCCOCCOc2cc(C(=O)OC(C)(C)C)cc(OCCOCCOCCO)c2OCCOCCOCCO[C@H]2C[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](COC(C)=O)O2)C[C@@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C53H82O28/c1-34(55)73-32-45-50(77-38(5)59)43(75-36(3)57)30-47(79-45)70-25-20-65-15-14-64-19-24-69-42-29-40(52(61)81-53(7,8)9)28-41(68-23-18-63-13-12-62-11-10-54)49(42)72-27-22-67-17-16-66-21-26-71-48-31-44(76-37(4)58)51(78-39(6)60)46(80-48)33-74-35(2)56/h28-29,43-48,50-51,54H,10-27,30-33H2,1-9H3/t43-,44-,45-,46-,47?,48-,50-,51-/m1/s1
• InChIKey: YBNRSNGCZWROLK-PFVSGWMUSA-N
• XLogP: 1.99
• TPSA: 324.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 28
• Rotatable Bonds: 40
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1167.21
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[2-[2-[(2R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]-3-[2-[2-[2-[(4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]-5-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]benzoate?

The IUPAC name of tert-butyl 4-[2-[2-[2-[(2R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]-3-[2-[2-[2-[(4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]-5-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]benzoate (CID 155698444) is tert-butyl 4-[2-[2-[2-[(2R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]-3-[2-[2-[2-[(4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]-5-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]benzoate.

What is the SMILES notation for tert-butyl 4-[2-[2-[2-[(2R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]-3-[2-[2-[2-[(4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]-5-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]benzoate?

The canonical SMILES for tert-butyl 4-[2-[2-[2-[(2R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]-3-[2-[2-[2-[(4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]-5-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]benzoate is CC(=O)OC[C@H]1OC(OCCOCCOCCOc2cc(C(=O)OC(C)(C)C)cc(OCCOCCOCCO)c2OCCOCCOCCO[C@H]2C[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](COC(C)=O)O2)C[C@@H](OC(C)=O)[C@H]1OC(C)=O.

What is the InChIKey of tert-butyl 4-[2-[2-[2-[(2R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]-3-[2-[2-[2-[(4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]-5-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]benzoate?

The InChIKey is YBNRSNGCZWROLK-PFVSGWMUSA-N. The full InChI is InChI=1S/C53H82O28/c1-34(55)73-32-45-50(77-38(5)59)43(75-36(3)57)30-47(79-45)70-25-20-65-15-14-64-19-24-69-42-29-40(52(61)81-53(7,8)9)28-41(68-23-18-63-13-12-62-11-10-54)49(42)72-27-22-67-17-16-66-21-26-71-48-31-44(76-37(4)58)51(78-39(6)60)46(80-48)33-74-35(2)56/h28-29,43-48,50-51,54H,10-27,30-33H2,1-9H3/t43-,44-,45-,46-,47?,48-,50-,51-/m1/s1.

What are the key properties of tert-butyl 4-[2-[2-[2-[(2R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]-3-[2-[2-[2-[(4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]-5-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]benzoate?

tert-butyl 4-[2-[2-[2-[(2R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]-3-[2-[2-[2-[(4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]-5-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]benzoate has a molecular weight of 1167.21 g/mol, XLogP of 1.99, 40 rotatable bonds, 1 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[2-[2-[(2R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]-3-[2-[2-[2-[(4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]-5-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]benzoate is sourced from PubChem (CID 155698444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).