1-(2-methylpropanoyloxy)ethyl (3S,5R)-3-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate

C41H55NO12 — CID 89276771

About 1-(2-methylpropanoyloxy)ethyl (3S,5R)-3-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate

1-(2-methylpropanoyloxy)ethyl (3S,5R)-3-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate (PubChem CID 89276771) has the molecular formula C41H55NO12 and a molecular weight of 753.89 g/mol. Its IUPAC name is 1-(2-methylpropanoyloxy)ethyl (3S,5R)-3-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: 1-(2-methylpropanoyloxy)ethyl (3S,5R)-3-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate
• PubChem CID: 89276771
• Molecular Formula: C41H55NO12
• Molecular Weight: 753.89 g/mol
• Exact Mass: 753.37
• IUPAC Name: 1-(2-methylpropanoyloxy)ethyl (3S,5R)-3-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate
• SMILES: COCCCOc1cc(CO[C@H]2CN(C(=O)OC(C)OC(=O)C(C)C)C[C@@H](O)C2c2ccc(OCCCOCc3ccccc3OC)cc2)ccc1OC
• InChI: InChI=1S/C41H55NO12/c1-28(2)40(44)53-29(3)54-41(45)42-24-34(43)39(38(25-42)52-26-30-13-18-36(48-6)37(23-30)51-22-9-19-46-4)31-14-16-33(17-15-31)50-21-10-20-49-27-32-11-7-8-12-35(32)47-5/h7-8,11-18,23,28-29,34,38-39,43H,9-10,19-22,24-27H2,1-6H3/t29?,34-,38+,39?/m1/s1
• InChIKey: FQNQFRJGIHROEB-LZTDBZJKSA-N
• XLogP: 6.13
• TPSA: 140.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	753.89
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpropanoyloxy)ethyl (3S,5R)-3-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate?

The IUPAC name of 1-(2-methylpropanoyloxy)ethyl (3S,5R)-3-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate (CID 89276771) is 1-(2-methylpropanoyloxy)ethyl (3S,5R)-3-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate.

What is the SMILES notation for 1-(2-methylpropanoyloxy)ethyl (3S,5R)-3-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate?

The canonical SMILES for 1-(2-methylpropanoyloxy)ethyl (3S,5R)-3-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate is COCCCOc1cc(CO[C@H]2CN(C(=O)OC(C)OC(=O)C(C)C)C[C@@H](O)C2c2ccc(OCCCOCc3ccccc3OC)cc2)ccc1OC.

What is the InChIKey of 1-(2-methylpropanoyloxy)ethyl (3S,5R)-3-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate?

The InChIKey is FQNQFRJGIHROEB-LZTDBZJKSA-N. The full InChI is InChI=1S/C41H55NO12/c1-28(2)40(44)53-29(3)54-41(45)42-24-34(43)39(38(25-42)52-26-30-13-18-36(48-6)37(23-30)51-22-9-19-46-4)31-14-16-33(17-15-31)50-21-10-20-49-27-32-11-7-8-12-35(32)47-5/h7-8,11-18,23,28-29,34,38-39,43H,9-10,19-22,24-27H2,1-6H3/t29?,34-,38+,39?/m1/s1.

What are the key properties of 1-(2-methylpropanoyloxy)ethyl (3S,5R)-3-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate?

1-(2-methylpropanoyloxy)ethyl (3S,5R)-3-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate has a molecular weight of 753.89 g/mol, XLogP of 6.13, 21 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-methylpropanoyloxy)ethyl (3S,5R)-3-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 89276771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).