1-[(4R,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-5-oxaspiro[2.4]heptan-4-yl]pyrimidine-2,4-dione

C17H28N2O5Si — CID 58227020

About 1-[(4R,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-5-oxaspiro[2.4]heptan-4-yl]pyrimidine-2,4-dione

1-[(4R,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-5-oxaspiro[2.4]heptan-4-yl]pyrimidine-2,4-dione (PubChem CID 58227020) has the molecular formula C17H28N2O5Si and a molecular weight of 368.51 g/mol. Its IUPAC name is 1-[(4R,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-5-oxaspiro[2.4]heptan-4-yl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(4R,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-5-oxaspiro[2.4]heptan-4-yl]pyrimidine-2,4-dione
• PubChem CID: 58227020
• Molecular Formula: C17H28N2O5Si
• Molecular Weight: 368.51 g/mol
• Exact Mass: 368.18
• IUPAC Name: 1-[(4R,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-5-oxaspiro[2.4]heptan-4-yl]pyrimidine-2,4-dione
• SMILES: CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](n2ccc(=O)[nH]c2=O)C12CC2
• InChI: InChI=1S/C17H28N2O5Si/c1-16(2,3)25(4,5)24-13-11(10-20)23-14(17(13)7-8-17)19-9-6-12(21)18-15(19)22/h6,9,11,13-14,20H,7-8,10H2,1-5H3,(H,18,21,22)/t11-,13-,14-/m1/s1
• InChIKey: YIVSTUXSCMKAIR-MRVWCRGKSA-N
• XLogP: 1.60
• TPSA: 93.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	368.51
LogP ≤ 5	1.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(4R,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-5-oxaspiro[2.4]heptan-4-yl]pyrimidine-2,4-dione?

The IUPAC name of 1-[(4R,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-5-oxaspiro[2.4]heptan-4-yl]pyrimidine-2,4-dione (CID 58227020) is 1-[(4R,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-5-oxaspiro[2.4]heptan-4-yl]pyrimidine-2,4-dione.

What is the SMILES notation for 1-[(4R,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-5-oxaspiro[2.4]heptan-4-yl]pyrimidine-2,4-dione?

The canonical SMILES for 1-[(4R,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-5-oxaspiro[2.4]heptan-4-yl]pyrimidine-2,4-dione is CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](n2ccc(=O)[nH]c2=O)C12CC2.

What is the InChIKey of 1-[(4R,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-5-oxaspiro[2.4]heptan-4-yl]pyrimidine-2,4-dione?

The InChIKey is YIVSTUXSCMKAIR-MRVWCRGKSA-N. The full InChI is InChI=1S/C17H28N2O5Si/c1-16(2,3)25(4,5)24-13-11(10-20)23-14(17(13)7-8-17)19-9-6-12(21)18-15(19)22/h6,9,11,13-14,20H,7-8,10H2,1-5H3,(H,18,21,22)/t11-,13-,14-/m1/s1.

What are the key properties of 1-[(4R,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-5-oxaspiro[2.4]heptan-4-yl]pyrimidine-2,4-dione?

1-[(4R,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-5-oxaspiro[2.4]heptan-4-yl]pyrimidine-2,4-dione has a molecular weight of 368.51 g/mol, XLogP of 1.60, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4R,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-5-oxaspiro[2.4]heptan-4-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 58227020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).