1-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-4-[2-[(9Z,12Z)-octadeca-9,12-dienoxy]ethoxy]oxolan-2-yl]pyrimidine-2,4-dione

C50H66N2O9 — CID 176888849

About 1-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-4-[2-[(9Z,12Z)-octadeca-9,12-dienoxy]ethoxy]oxolan-2-yl]pyrimidine-2,4-dione

1-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-4-[2-[(9Z,12Z)-octadeca-9,12-dienoxy]ethoxy]oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 176888849) has the molecular formula C50H66N2O9 and a molecular weight of 839.08 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-4-[2-[(9Z,12Z)-octadeca-9,12-dienoxy]ethoxy]oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-4-[2-[(9Z,12Z)-octadeca-9,12-dienoxy]ethoxy]oxolan-2-yl]pyrimidine-2,4-dione
• PubChem CID: 176888849
• Molecular Formula: C50H66N2O9
• Molecular Weight: 839.08 g/mol
• Exact Mass: 838.48
• IUPAC Name: 1-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-4-[2-[(9Z,12Z)-octadeca-9,12-dienoxy]ethoxy]oxolan-2-yl]pyrimidine-2,4-dione
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCOCCO[C@H]1[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1
• InChI: InChI=1S/C50H66N2O9/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-35-58-36-37-59-47-44(61-48(46(47)54)52-34-33-45(53)51-49(52)55)38-60-50(39-23-20-19-21-24-39,40-25-29-42(56-2)30-26-40)41-27-31-43(57-3)32-28-41/h8-9,11-12,19-21,23-34,44,46-48,54H,4-7,10,13-18,22,35-38H2,1-3H3,(H,51,53,55)/b9-8-,12-11-/t44-,46-,47-,48-/m1/s1
• InChIKey: RAXCWOAKJYDZOM-FZVSBVDZSA-N
• XLogP: 9.04
• TPSA: 130.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 28
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	839.08
LogP ≤ 5	9.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-4-[2-[(9Z,12Z)-octadeca-9,12-dienoxy]ethoxy]oxolan-2-yl]pyrimidine-2,4-dione?

The IUPAC name of 1-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-4-[2-[(9Z,12Z)-octadeca-9,12-dienoxy]ethoxy]oxolan-2-yl]pyrimidine-2,4-dione (CID 176888849) is 1-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-4-[2-[(9Z,12Z)-octadeca-9,12-dienoxy]ethoxy]oxolan-2-yl]pyrimidine-2,4-dione.

What is the SMILES notation for 1-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-4-[2-[(9Z,12Z)-octadeca-9,12-dienoxy]ethoxy]oxolan-2-yl]pyrimidine-2,4-dione?

The canonical SMILES for 1-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-4-[2-[(9Z,12Z)-octadeca-9,12-dienoxy]ethoxy]oxolan-2-yl]pyrimidine-2,4-dione is CCCCC/C=C\C/C=C\CCCCCCCCOCCO[C@H]1[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1.

What is the InChIKey of 1-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-4-[2-[(9Z,12Z)-octadeca-9,12-dienoxy]ethoxy]oxolan-2-yl]pyrimidine-2,4-dione?

The InChIKey is RAXCWOAKJYDZOM-FZVSBVDZSA-N. The full InChI is InChI=1S/C50H66N2O9/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-35-58-36-37-59-47-44(61-48(46(47)54)52-34-33-45(53)51-49(52)55)38-60-50(39-23-20-19-21-24-39,40-25-29-42(56-2)30-26-40)41-27-31-43(57-3)32-28-41/h8-9,11-12,19-21,23-34,44,46-48,54H,4-7,10,13-18,22,35-38H2,1-3H3,(H,51,53,55)/b9-8-,12-11-/t44-,46-,47-,48-/m1/s1.

What are the key properties of 1-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-4-[2-[(9Z,12Z)-octadeca-9,12-dienoxy]ethoxy]oxolan-2-yl]pyrimidine-2,4-dione?

1-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-4-[2-[(9Z,12Z)-octadeca-9,12-dienoxy]ethoxy]oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 839.08 g/mol, XLogP of 9.04, 28 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-4-[2-[(9Z,12Z)-octadeca-9,12-dienoxy]ethoxy]oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 176888849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).