1-[(2R,6S)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-octyl-6-[tri(propan-2-yl)silyloxymethyl]morpholin-2-yl]-5-methylpyrimidine-2,4-dione

C49H71N3O7Si — CID 155681128

About 1-[(2R,6S)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-octyl-6-[tri(propan-2-yl)silyloxymethyl]morpholin-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,6S)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-octyl-6-[tri(propan-2-yl)silyloxymethyl]morpholin-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 155681128) has the molecular formula C49H71N3O7Si and a molecular weight of 842.21 g/mol. Its IUPAC name is 1-[(2R,6S)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-octyl-6-[tri(propan-2-yl)silyloxymethyl]morpholin-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,6S)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-octyl-6-[tri(propan-2-yl)silyloxymethyl]morpholin-2-yl]-5-methylpyrimidine-2,4-dione
• PubChem CID: 155681128
• Molecular Formula: C49H71N3O7Si
• Molecular Weight: 842.21 g/mol
• Exact Mass: 841.51
• IUPAC Name: 1-[(2R,6S)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-octyl-6-[tri(propan-2-yl)silyloxymethyl]morpholin-2-yl]-5-methylpyrimidine-2,4-dione
• SMILES: CCCCCCCCN1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)(CO[Si](C(C)C)(C(C)C)C(C)C)C1
• InChI: InChI=1S/C49H71N3O7Si/c1-11-12-13-14-15-19-30-51-32-45(52-31-39(8)46(53)50-47(52)54)59-48(33-51,35-58-60(36(2)3,37(4)5)38(6)7)34-57-49(40-20-17-16-18-21-40,41-22-26-43(55-9)27-23-41)42-24-28-44(56-10)29-25-42/h16-18,20-29,31,36-38,45H,11-15,19,30,32-35H2,1-10H3,(H,50,53,54)/t45-,48+/m1/s1
• InChIKey: ONIDVVJZWNWCHN-RISBXJSMSA-N
• XLogP: 9.99
• TPSA: 104.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	842.21
LogP ≤ 5	9.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,6S)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-octyl-6-[tri(propan-2-yl)silyloxymethyl]morpholin-2-yl]-5-methylpyrimidine-2,4-dione?

The IUPAC name of 1-[(2R,6S)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-octyl-6-[tri(propan-2-yl)silyloxymethyl]morpholin-2-yl]-5-methylpyrimidine-2,4-dione (CID 155681128) is 1-[(2R,6S)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-octyl-6-[tri(propan-2-yl)silyloxymethyl]morpholin-2-yl]-5-methylpyrimidine-2,4-dione.

What is the SMILES notation for 1-[(2R,6S)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-octyl-6-[tri(propan-2-yl)silyloxymethyl]morpholin-2-yl]-5-methylpyrimidine-2,4-dione?

The canonical SMILES for 1-[(2R,6S)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-octyl-6-[tri(propan-2-yl)silyloxymethyl]morpholin-2-yl]-5-methylpyrimidine-2,4-dione is CCCCCCCCN1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)(CO[Si](C(C)C)(C(C)C)C(C)C)C1.

What is the InChIKey of 1-[(2R,6S)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-octyl-6-[tri(propan-2-yl)silyloxymethyl]morpholin-2-yl]-5-methylpyrimidine-2,4-dione?

The InChIKey is ONIDVVJZWNWCHN-RISBXJSMSA-N. The full InChI is InChI=1S/C49H71N3O7Si/c1-11-12-13-14-15-19-30-51-32-45(52-31-39(8)46(53)50-47(52)54)59-48(33-51,35-58-60(36(2)3,37(4)5)38(6)7)34-57-49(40-20-17-16-18-21-40,41-22-26-43(55-9)27-23-41)42-24-28-44(56-10)29-25-42/h16-18,20-29,31,36-38,45H,11-15,19,30,32-35H2,1-10H3,(H,50,53,54)/t45-,48+/m1/s1.

What are the key properties of 1-[(2R,6S)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-octyl-6-[tri(propan-2-yl)silyloxymethyl]morpholin-2-yl]-5-methylpyrimidine-2,4-dione?

1-[(2R,6S)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-octyl-6-[tri(propan-2-yl)silyloxymethyl]morpholin-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 842.21 g/mol, XLogP of 9.99, 22 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,6S)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-octyl-6-[tri(propan-2-yl)silyloxymethyl]morpholin-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 155681128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).