[2-[(1S,2S,5S)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3-hydroxy-5-(2-methyloctan-2-yl)phenyl] 4-nitrooxybutanoate

C28H41NO7 — CID 118620235

About [2-[(1S,2S,5S)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3-hydroxy-5-(2-methyloctan-2-yl)phenyl] 4-nitrooxybutanoate

[2-[(1S,2S,5S)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3-hydroxy-5-(2-methyloctan-2-yl)phenyl] 4-nitrooxybutanoate (PubChem CID 118620235) has the molecular formula C28H41NO7 and a molecular weight of 503.64 g/mol. Its IUPAC name is [2-[(1S,2S,5S)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3-hydroxy-5-(2-methyloctan-2-yl)phenyl] 4-nitrooxybutanoate.

Molecular Properties

• Compound Name: [2-[(1S,2S,5S)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3-hydroxy-5-(2-methyloctan-2-yl)phenyl] 4-nitrooxybutanoate
• PubChem CID: 118620235
• Molecular Formula: C28H41NO7
• Molecular Weight: 503.64 g/mol
• Exact Mass: 503.29
• IUPAC Name: [2-[(1S,2S,5S)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3-hydroxy-5-(2-methyloctan-2-yl)phenyl] 4-nitrooxybutanoate
• SMILES: CCCCCCC(C)(C)c1cc(O)c([C@H]2CC(=O)[C@H]3C[C@@H]2C3(C)C)c(OC(=O)CCCO[N+](=O)[O-])c1
• InChI: InChI=1S/C28H41NO7/c1-6-7-8-9-12-27(2,3)18-14-23(31)26(19-16-22(30)21-17-20(19)28(21,4)5)24(15-18)36-25(32)11-10-13-35-29(33)34/h14-15,19-21,31H,6-13,16-17H2,1-5H3/t19-,20-,21+/m0/s1
• InChIKey: WAHDPWOZDXLJQX-PCCBWWKXSA-N
• XLogP: 6.25
• TPSA: 115.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.64
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 [2-[(1S,2S,5S)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3-hydroxy-5-(2-methyloctan-2-yl)phenyl] 4-nitrooxybutanoate?

The IUPAC name of [2-[(1S,2S,5S)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3-hydroxy-5-(2-methyloctan-2-yl)phenyl] 4-nitrooxybutanoate (CID 118620235) is [2-[(1S,2S,5S)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3-hydroxy-5-(2-methyloctan-2-yl)phenyl] 4-nitrooxybutanoate.

What is the SMILES notation for [2-[(1S,2S,5S)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3-hydroxy-5-(2-methyloctan-2-yl)phenyl] 4-nitrooxybutanoate?

The canonical SMILES for [2-[(1S,2S,5S)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3-hydroxy-5-(2-methyloctan-2-yl)phenyl] 4-nitrooxybutanoate is CCCCCCC(C)(C)c1cc(O)c([C@H]2CC(=O)[C@H]3C[C@@H]2C3(C)C)c(OC(=O)CCCO[N+](=O)[O-])c1.

What is the InChIKey of [2-[(1S,2S,5S)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3-hydroxy-5-(2-methyloctan-2-yl)phenyl] 4-nitrooxybutanoate?

The InChIKey is WAHDPWOZDXLJQX-PCCBWWKXSA-N. The full InChI is InChI=1S/C28H41NO7/c1-6-7-8-9-12-27(2,3)18-14-23(31)26(19-16-22(30)21-17-20(19)28(21,4)5)24(15-18)36-25(32)11-10-13-35-29(33)34/h14-15,19-21,31H,6-13,16-17H2,1-5H3/t19-,20-,21+/m0/s1.

What are the key properties of [2-[(1S,2S,5S)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3-hydroxy-5-(2-methyloctan-2-yl)phenyl] 4-nitrooxybutanoate?

[2-[(1S,2S,5S)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3-hydroxy-5-(2-methyloctan-2-yl)phenyl] 4-nitrooxybutanoate has a molecular weight of 503.64 g/mol, XLogP of 6.25, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(1S,2S,5S)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3-hydroxy-5-(2-methyloctan-2-yl)phenyl] 4-nitrooxybutanoate is sourced from PubChem (CID 118620235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).