[5-[1,1-difluoro-2-(3-nitrooxypropoxy)-2-oxoethyl]-2-[(1S,2S,5S)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3-hydroxyphenyl] 2-propylpentanoate

C28H37F2NO9 — CID 118620194

About [5-[1,1-difluoro-2-(3-nitrooxypropoxy)-2-oxoethyl]-2-[(1S,2S,5S)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3-hydroxyphenyl] 2-propylpentanoate

[5-[1,1-difluoro-2-(3-nitrooxypropoxy)-2-oxoethyl]-2-[(1S,2S,5S)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3-hydroxyphenyl] 2-propylpentanoate (PubChem CID 118620194) has the molecular formula C28H37F2NO9 and a molecular weight of 569.60 g/mol. Its IUPAC name is [5-[1,1-difluoro-2-(3-nitrooxypropoxy)-2-oxoethyl]-2-[(1S,2S,5S)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3-hydroxyphenyl] 2-propylpentanoate.

Molecular Properties

• Compound Name: [5-[1,1-difluoro-2-(3-nitrooxypropoxy)-2-oxoethyl]-2-[(1S,2S,5S)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3-hydroxyphenyl] 2-propylpentanoate
• PubChem CID: 118620194
• Molecular Formula: C28H37F2NO9
• Molecular Weight: 569.60 g/mol
• Exact Mass: 569.24
• IUPAC Name: [5-[1,1-difluoro-2-(3-nitrooxypropoxy)-2-oxoethyl]-2-[(1S,2S,5S)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3-hydroxyphenyl] 2-propylpentanoate
• SMILES: CCCC(CCC)C(=O)Oc1cc(C(F)(F)C(=O)OCCCO[N+](=O)[O-])cc(O)c1[C@H]1CC(=O)[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C28H37F2NO9/c1-5-8-16(9-6-2)25(34)40-23-13-17(28(29,30)26(35)38-10-7-11-39-31(36)37)12-22(33)24(23)18-14-21(32)20-15-19(18)27(20,3)4/h12-13,16,18-20,33H,5-11,14-15H2,1-4H3/t18-,19-,20+/m0/s1
• InChIKey: UWXPYXPJCPOTCH-SLFFLAALSA-N
• XLogP: 5.47
• TPSA: 142.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.60
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[1,1-difluoro-2-(3-nitrooxypropoxy)-2-oxoethyl]-2-[(1S,2S,5S)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3-hydroxyphenyl] 2-propylpentanoate?

The IUPAC name of [5-[1,1-difluoro-2-(3-nitrooxypropoxy)-2-oxoethyl]-2-[(1S,2S,5S)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3-hydroxyphenyl] 2-propylpentanoate (CID 118620194) is [5-[1,1-difluoro-2-(3-nitrooxypropoxy)-2-oxoethyl]-2-[(1S,2S,5S)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3-hydroxyphenyl] 2-propylpentanoate.

What is the SMILES notation for [5-[1,1-difluoro-2-(3-nitrooxypropoxy)-2-oxoethyl]-2-[(1S,2S,5S)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3-hydroxyphenyl] 2-propylpentanoate?

The canonical SMILES for [5-[1,1-difluoro-2-(3-nitrooxypropoxy)-2-oxoethyl]-2-[(1S,2S,5S)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3-hydroxyphenyl] 2-propylpentanoate is CCCC(CCC)C(=O)Oc1cc(C(F)(F)C(=O)OCCCO[N+](=O)[O-])cc(O)c1[C@H]1CC(=O)[C@H]2C[C@@H]1C2(C)C.

What is the InChIKey of [5-[1,1-difluoro-2-(3-nitrooxypropoxy)-2-oxoethyl]-2-[(1S,2S,5S)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3-hydroxyphenyl] 2-propylpentanoate?

The InChIKey is UWXPYXPJCPOTCH-SLFFLAALSA-N. The full InChI is InChI=1S/C28H37F2NO9/c1-5-8-16(9-6-2)25(34)40-23-13-17(28(29,30)26(35)38-10-7-11-39-31(36)37)12-22(33)24(23)18-14-21(32)20-15-19(18)27(20,3)4/h12-13,16,18-20,33H,5-11,14-15H2,1-4H3/t18-,19-,20+/m0/s1.

What are the key properties of [5-[1,1-difluoro-2-(3-nitrooxypropoxy)-2-oxoethyl]-2-[(1S,2S,5S)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3-hydroxyphenyl] 2-propylpentanoate?

[5-[1,1-difluoro-2-(3-nitrooxypropoxy)-2-oxoethyl]-2-[(1S,2S,5S)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3-hydroxyphenyl] 2-propylpentanoate has a molecular weight of 569.60 g/mol, XLogP of 5.47, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[1,1-difluoro-2-(3-nitrooxypropoxy)-2-oxoethyl]-2-[(1S,2S,5S)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3-hydroxyphenyl] 2-propylpentanoate is sourced from PubChem (CID 118620194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).