1-[(2R,5R)-5-[[3,5-bis(phenylmethoxy)phenyl]methoxymethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione

C37H46N2O7Si — CID 67654342

About 1-[(2R,5R)-5-[[3,5-bis(phenylmethoxy)phenyl]methoxymethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,5R)-5-[[3,5-bis(phenylmethoxy)phenyl]methoxymethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 67654342) has the molecular formula C37H46N2O7Si and a molecular weight of 658.87 g/mol. Its IUPAC name is 1-[(2R,5R)-5-[[3,5-bis(phenylmethoxy)phenyl]methoxymethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,5R)-5-[[3,5-bis(phenylmethoxy)phenyl]methoxymethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
• PubChem CID: 67654342
• Molecular Formula: C37H46N2O7Si
• Molecular Weight: 658.87 g/mol
• Exact Mass: 658.31
• IUPAC Name: 1-[(2R,5R)-5-[[3,5-bis(phenylmethoxy)phenyl]methoxymethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
• SMILES: Cc1cn([C@H]2CC(O[Si](C)(C)C(C)(C)C)[C@@H](COCc3cc(OCc4ccccc4)cc(OCc4ccccc4)c3)O2)c(=O)[nH]c1=O
• InChI: InChI=1S/C37H46N2O7Si/c1-26-21-39(36(41)38-35(26)40)34-20-32(46-47(5,6)37(2,3)4)33(45-34)25-42-22-29-17-30(43-23-27-13-9-7-10-14-27)19-31(18-29)44-24-28-15-11-8-12-16-28/h7-19,21,32-34H,20,22-25H2,1-6H3,(H,38,40,41)/t32?,33-,34-/m1/s1
• InChIKey: DOQCQCVTRARUGU-VYXDYGHXSA-N
• XLogP: 6.90
• TPSA: 101.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.87
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5R)-5-[[3,5-bis(phenylmethoxy)phenyl]methoxymethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The IUPAC name of 1-[(2R,5R)-5-[[3,5-bis(phenylmethoxy)phenyl]methoxymethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 67654342) is 1-[(2R,5R)-5-[[3,5-bis(phenylmethoxy)phenyl]methoxymethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione.

What is the SMILES notation for 1-[(2R,5R)-5-[[3,5-bis(phenylmethoxy)phenyl]methoxymethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The canonical SMILES for 1-[(2R,5R)-5-[[3,5-bis(phenylmethoxy)phenyl]methoxymethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione is Cc1cn([C@H]2CC(O[Si](C)(C)C(C)(C)C)[C@@H](COCc3cc(OCc4ccccc4)cc(OCc4ccccc4)c3)O2)c(=O)[nH]c1=O.

What is the InChIKey of 1-[(2R,5R)-5-[[3,5-bis(phenylmethoxy)phenyl]methoxymethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The InChIKey is DOQCQCVTRARUGU-VYXDYGHXSA-N. The full InChI is InChI=1S/C37H46N2O7Si/c1-26-21-39(36(41)38-35(26)40)34-20-32(46-47(5,6)37(2,3)4)33(45-34)25-42-22-29-17-30(43-23-27-13-9-7-10-14-27)19-31(18-29)44-24-28-15-11-8-12-16-28/h7-19,21,32-34H,20,22-25H2,1-6H3,(H,38,40,41)/t32?,33-,34-/m1/s1.

What are the key properties of 1-[(2R,5R)-5-[[3,5-bis(phenylmethoxy)phenyl]methoxymethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?

1-[(2R,5R)-5-[[3,5-bis(phenylmethoxy)phenyl]methoxymethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 658.87 g/mol, XLogP of 6.90, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,5R)-5-[[3,5-bis(phenylmethoxy)phenyl]methoxymethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 67654342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).