[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-(octylcarbamoyloxy)oxolan-3-yl] N-octylcarbamate

C48H64N4O10 — CID 50917565

About [(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-(octylcarbamoyloxy)oxolan-3-yl] N-octylcarbamate

[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-(octylcarbamoyloxy)oxolan-3-yl] N-octylcarbamate (PubChem CID 50917565) has the molecular formula C48H64N4O10 and a molecular weight of 857.06 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-(octylcarbamoyloxy)oxolan-3-yl] N-octylcarbamate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-(octylcarbamoyloxy)oxolan-3-yl] N-octylcarbamate
• PubChem CID: 50917565
• Molecular Formula: C48H64N4O10
• Molecular Weight: 857.06 g/mol
• Exact Mass: 856.46
• IUPAC Name: [(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-(octylcarbamoyloxy)oxolan-3-yl] N-octylcarbamate
• SMILES: CCCCCCCCNC(=O)O[C@@H]1[C@H](OC(=O)NCCCCCCCC)[C@@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)O[C@H]1n1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C48H64N4O10/c1-5-7-9-11-13-18-31-49-46(55)61-42-40(60-44(52-33-30-41(53)51-45(52)54)43(42)62-47(56)50-32-19-14-12-10-8-6-2)34-59-48(35-20-16-15-17-21-35,36-22-26-38(57-3)27-23-36)37-24-28-39(58-4)29-25-37/h15-17,20-30,33,40,42-44H,5-14,18-19,31-32,34H2,1-4H3,(H,49,55)(H,50,56)(H,51,53,54)/t40-,42-,43-,44-/m1/s1
• InChIKey: SXFVVAPPCWNQAZ-QQIQMRLBSA-N
• XLogP: 8.37
• TPSA: 168.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 25
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	857.06
LogP ≤ 5	8.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'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 [(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-(octylcarbamoyloxy)oxolan-3-yl] N-octylcarbamate?

The IUPAC name of [(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-(octylcarbamoyloxy)oxolan-3-yl] N-octylcarbamate (CID 50917565) is [(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-(octylcarbamoyloxy)oxolan-3-yl] N-octylcarbamate.

What is the SMILES notation for [(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-(octylcarbamoyloxy)oxolan-3-yl] N-octylcarbamate?

The canonical SMILES for [(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-(octylcarbamoyloxy)oxolan-3-yl] N-octylcarbamate is CCCCCCCCNC(=O)O[C@@H]1[C@H](OC(=O)NCCCCCCCC)[C@@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)O[C@H]1n1ccc(=O)[nH]c1=O.

What is the InChIKey of [(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-(octylcarbamoyloxy)oxolan-3-yl] N-octylcarbamate?

The InChIKey is SXFVVAPPCWNQAZ-QQIQMRLBSA-N. The full InChI is InChI=1S/C48H64N4O10/c1-5-7-9-11-13-18-31-49-46(55)61-42-40(60-44(52-33-30-41(53)51-45(52)54)43(42)62-47(56)50-32-19-14-12-10-8-6-2)34-59-48(35-20-16-15-17-21-35,36-22-26-38(57-3)27-23-36)37-24-28-39(58-4)29-25-37/h15-17,20-30,33,40,42-44H,5-14,18-19,31-32,34H2,1-4H3,(H,49,55)(H,50,56)(H,51,53,54)/t40-,42-,43-,44-/m1/s1.

What are the key properties of [(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-(octylcarbamoyloxy)oxolan-3-yl] N-octylcarbamate?

[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-(octylcarbamoyloxy)oxolan-3-yl] N-octylcarbamate has a molecular weight of 857.06 g/mol, XLogP of 8.37, 25 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-(octylcarbamoyloxy)oxolan-3-yl] N-octylcarbamate is sourced from PubChem (CID 50917565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).