[(2R,3R,4S,5R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[[4-[[2-(oxan-4-yloxy)-4-(4-oxo-4-phenylmethoxybutoxy)phenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl 2,2-dimethylpropanoate

C55H78N2O15 — CID 150783274

About [(2R,3R,4S,5R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[[4-[[2-(oxan-4-yloxy)-4-(4-oxo-4-phenylmethoxybutoxy)phenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl 2,2-dimethylpropanoate

[(2R,3R,4S,5R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[[4-[[2-(oxan-4-yloxy)-4-(4-oxo-4-phenylmethoxybutoxy)phenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 150783274) has the molecular formula C55H78N2O15 and a molecular weight of 1007.23 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[[4-[[2-(oxan-4-yloxy)-4-(4-oxo-4-phenylmethoxybutoxy)phenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[[4-[[2-(oxan-4-yloxy)-4-(4-oxo-4-phenylmethoxybutoxy)phenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl 2,2-dimethylpropanoate
• PubChem CID: 150783274
• Molecular Formula: C55H78N2O15
• Molecular Weight: 1007.23 g/mol
• Exact Mass: 1006.54
• IUPAC Name: [(2R,3R,4S,5R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[[4-[[2-(oxan-4-yloxy)-4-(4-oxo-4-phenylmethoxybutoxy)phenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl 2,2-dimethylpropanoate
• SMILES: CC(C)c1[nH]nc(OC2O[C@H](COC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)[C@H]2OC(=O)C(C)(C)C)c1Cc1ccc(OCCCC(=O)OCc2ccccc2)cc1OC1CCOCC1
• InChI: InChI=1S/C55H78N2O15/c1-33(2)42-38(29-35-22-23-37(30-39(35)67-36-24-27-63-28-25-36)64-26-18-21-41(58)65-31-34-19-16-15-17-20-34)46(57-56-42)72-47-45(71-51(62)55(12,13)14)44(70-50(61)54(9,10)11)43(69-49(60)53(6,7)8)40(68-47)32-66-48(59)52(3,4)5/h15-17,19-20,22-23,30,33,36,40,43-45,47H,18,21,24-29,31-32H2,1-14H3,(H,56,57)/t40-,43-,44+,45-,47?/m1/s1
• InChIKey: KCIFCYRMWZAHHP-ILMCHEIYSA-N
• XLogP: 9.15
• TPSA: 206.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 19
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1007.23
LogP ≤ 5	9.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

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 [(2R,3R,4S,5R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[[4-[[2-(oxan-4-yloxy)-4-(4-oxo-4-phenylmethoxybutoxy)phenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl 2,2-dimethylpropanoate?

The IUPAC name of [(2R,3R,4S,5R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[[4-[[2-(oxan-4-yloxy)-4-(4-oxo-4-phenylmethoxybutoxy)phenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl 2,2-dimethylpropanoate (CID 150783274) is [(2R,3R,4S,5R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[[4-[[2-(oxan-4-yloxy)-4-(4-oxo-4-phenylmethoxybutoxy)phenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl 2,2-dimethylpropanoate.

What is the SMILES notation for [(2R,3R,4S,5R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[[4-[[2-(oxan-4-yloxy)-4-(4-oxo-4-phenylmethoxybutoxy)phenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl 2,2-dimethylpropanoate?

The canonical SMILES for [(2R,3R,4S,5R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[[4-[[2-(oxan-4-yloxy)-4-(4-oxo-4-phenylmethoxybutoxy)phenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl 2,2-dimethylpropanoate is CC(C)c1[nH]nc(OC2O[C@H](COC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)[C@H]2OC(=O)C(C)(C)C)c1Cc1ccc(OCCCC(=O)OCc2ccccc2)cc1OC1CCOCC1.

What is the InChIKey of [(2R,3R,4S,5R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[[4-[[2-(oxan-4-yloxy)-4-(4-oxo-4-phenylmethoxybutoxy)phenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl 2,2-dimethylpropanoate?

The InChIKey is KCIFCYRMWZAHHP-ILMCHEIYSA-N. The full InChI is InChI=1S/C55H78N2O15/c1-33(2)42-38(29-35-22-23-37(30-39(35)67-36-24-27-63-28-25-36)64-26-18-21-41(58)65-31-34-19-16-15-17-20-34)46(57-56-42)72-47-45(71-51(62)55(12,13)14)44(70-50(61)54(9,10)11)43(69-49(60)53(6,7)8)40(68-47)32-66-48(59)52(3,4)5/h15-17,19-20,22-23,30,33,36,40,43-45,47H,18,21,24-29,31-32H2,1-14H3,(H,56,57)/t40-,43-,44+,45-,47?/m1/s1.

What are the key properties of [(2R,3R,4S,5R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[[4-[[2-(oxan-4-yloxy)-4-(4-oxo-4-phenylmethoxybutoxy)phenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl 2,2-dimethylpropanoate?

[(2R,3R,4S,5R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[[4-[[2-(oxan-4-yloxy)-4-(4-oxo-4-phenylmethoxybutoxy)phenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 1007.23 g/mol, XLogP of 9.15, 19 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[[4-[[2-(oxan-4-yloxy)-4-(4-oxo-4-phenylmethoxybutoxy)phenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 150783274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).