10-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-10-oxodecanal

C36H45NO6 — CID 176754653

About 10-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-10-oxodecanal

10-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-10-oxodecanal (PubChem CID 176754653) has the molecular formula C36H45NO6 and a molecular weight of 587.76 g/mol. Its IUPAC name is 10-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-10-oxodecanal.

Molecular Properties

• Compound Name: 10-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-10-oxodecanal
• PubChem CID: 176754653
• Molecular Formula: C36H45NO6
• Molecular Weight: 587.76 g/mol
• Exact Mass: 587.32
• IUPAC Name: 10-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-10-oxodecanal
• SMILES: COc1ccc(C(OC[C@@H]2C[C@@H](O)CN2C(=O)CCCCCCCCC=O)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C36H45NO6/c1-41-33-20-16-29(17-21-33)36(28-13-9-8-10-14-28,30-18-22-34(42-2)23-19-30)43-27-31-25-32(39)26-37(31)35(40)15-11-6-4-3-5-7-12-24-38/h8-10,13-14,16-24,31-32,39H,3-7,11-12,15,25-27H2,1-2H3/t31-,32+/m0/s1
• InChIKey: MZWFCDHSXQYGGM-AJQTZOPKSA-N
• XLogP: 6.29
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.76
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 10-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-10-oxodecanal?

The IUPAC name of 10-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-10-oxodecanal (CID 176754653) is 10-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-10-oxodecanal.

What is the SMILES notation for 10-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-10-oxodecanal?

The canonical SMILES for 10-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-10-oxodecanal is COc1ccc(C(OC[C@@H]2C[C@@H](O)CN2C(=O)CCCCCCCCC=O)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of 10-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-10-oxodecanal?

The InChIKey is MZWFCDHSXQYGGM-AJQTZOPKSA-N. The full InChI is InChI=1S/C36H45NO6/c1-41-33-20-16-29(17-21-33)36(28-13-9-8-10-14-28,30-18-22-34(42-2)23-19-30)43-27-31-25-32(39)26-37(31)35(40)15-11-6-4-3-5-7-12-24-38/h8-10,13-14,16-24,31-32,39H,3-7,11-12,15,25-27H2,1-2H3/t31-,32+/m0/s1.

What are the key properties of 10-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-10-oxodecanal?

10-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-10-oxodecanal has a molecular weight of 587.76 g/mol, XLogP of 6.29, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-10-oxodecanal is sourced from PubChem (CID 176754653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).