1-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(2-iodoethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione

C45H63IN2O9Si2 — CID 132941548

About 1-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(2-iodoethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(2-iodoethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 132941548) has the molecular formula C45H63IN2O9Si2 and a molecular weight of 959.08 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(2-iodoethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(2-iodoethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
• PubChem CID: 132941548
• Molecular Formula: C45H63IN2O9Si2
• Molecular Weight: 959.08 g/mol
• Exact Mass: 958.31
• IUPAC Name: 1-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(2-iodoethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
• SMILES: COc1ccc(C(OC[C@@]2(OCCI)O[C@@H](n3cc(C)c(=O)[nH]c3=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[Si](C)(C)C(C)(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C45H63IN2O9Si2/c1-31-29-48(41(50)47-39(31)49)40-37(56-58(10,11)42(2,3)4)38(57-59(12,13)43(5,6)7)44(55-40,53-28-27-46)30-54-45(32-17-15-14-16-18-32,33-19-23-35(51-8)24-20-33)34-21-25-36(52-9)26-22-34/h14-26,29,37-38,40H,27-28,30H2,1-13H3,(H,47,49,50)/t37-,38+,40-,44-/m1/s1
• InChIKey: FEBSXRGDPOYUTP-AYAWAUQPSA-N
• XLogP: 9.33
• TPSA: 119.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	959.08
LogP ≤ 5	9.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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]-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(2-iodoethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The IUPAC name of 1-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(2-iodoethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 132941548) is 1-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(2-iodoethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione.

What is the SMILES notation for 1-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(2-iodoethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The canonical SMILES for 1-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(2-iodoethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione is COc1ccc(C(OC[C@@]2(OCCI)O[C@@H](n3cc(C)c(=O)[nH]c3=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[Si](C)(C)C(C)(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of 1-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(2-iodoethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The InChIKey is FEBSXRGDPOYUTP-AYAWAUQPSA-N. The full InChI is InChI=1S/C45H63IN2O9Si2/c1-31-29-48(41(50)47-39(31)49)40-37(56-58(10,11)42(2,3)4)38(57-59(12,13)43(5,6)7)44(55-40,53-28-27-46)30-54-45(32-17-15-14-16-18-32,33-19-23-35(51-8)24-20-33)34-21-25-36(52-9)26-22-34/h14-26,29,37-38,40H,27-28,30H2,1-13H3,(H,47,49,50)/t37-,38+,40-,44-/m1/s1.

What are the key properties of 1-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(2-iodoethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

1-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(2-iodoethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 959.08 g/mol, XLogP of 9.33, 16 rotatable bonds, 1 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]-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(2-iodoethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 132941548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).