6-nitrooxyhexyl (2S)-2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanoate

C28H33N3O9 — CID 25093985

About 6-nitrooxyhexyl (2S)-2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanoate

6-nitrooxyhexyl (2S)-2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanoate (PubChem CID 25093985) has the molecular formula C28H33N3O9 and a molecular weight of 555.58 g/mol. Its IUPAC name is 6-nitrooxyhexyl (2S)-2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanoate.

Molecular Properties

• Compound Name: 6-nitrooxyhexyl (2S)-2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanoate
• PubChem CID: 25093985
• Molecular Formula: C28H33N3O9
• Molecular Weight: 555.58 g/mol
• Exact Mass: 555.22
• IUPAC Name: 6-nitrooxyhexyl (2S)-2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanoate
• SMILES: COc1cc(OC)nc(O[C@H](C(=O)OCCCCCCO[N+](=O)[O-])C(OC)(c2ccccc2)c2ccccc2)n1
• InChI: InChI=1S/C28H33N3O9/c1-35-23-20-24(36-2)30-27(29-23)40-25(26(32)38-18-12-4-5-13-19-39-31(33)34)28(37-3,21-14-8-6-9-15-21)22-16-10-7-11-17-22/h6-11,14-17,20,25H,4-5,12-13,18-19H2,1-3H3/t25-/m1/s1
• InChIKey: DTUQWPKXXARUOV-RUZDIDTESA-N
• XLogP: 4.14
• TPSA: 141.37 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.58
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-nitrooxyhexyl (2S)-2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanoate?

The IUPAC name of 6-nitrooxyhexyl (2S)-2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanoate (CID 25093985) is 6-nitrooxyhexyl (2S)-2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanoate.

What is the SMILES notation for 6-nitrooxyhexyl (2S)-2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanoate?

The canonical SMILES for 6-nitrooxyhexyl (2S)-2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanoate is COc1cc(OC)nc(O[C@H](C(=O)OCCCCCCO[N+](=O)[O-])C(OC)(c2ccccc2)c2ccccc2)n1.

What is the InChIKey of 6-nitrooxyhexyl (2S)-2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanoate?

The InChIKey is DTUQWPKXXARUOV-RUZDIDTESA-N. The full InChI is InChI=1S/C28H33N3O9/c1-35-23-20-24(36-2)30-27(29-23)40-25(26(32)38-18-12-4-5-13-19-39-31(33)34)28(37-3,21-14-8-6-9-15-21)22-16-10-7-11-17-22/h6-11,14-17,20,25H,4-5,12-13,18-19H2,1-3H3/t25-/m1/s1.

What are the key properties of 6-nitrooxyhexyl (2S)-2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanoate?

6-nitrooxyhexyl (2S)-2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanoate has a molecular weight of 555.58 g/mol, XLogP of 4.14, 17 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-nitrooxyhexyl (2S)-2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanoate is sourced from PubChem (CID 25093985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).