(E)-4-[2-[(1R,2S,5S)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3-hydroxy-5-[2-methyl-1-(4-nitrooxybutoxy)-1-oxopropan-2-yl]phenoxy]-4-oxobut-2-enoic acid

C27H33NO11 — CID 118620513

About (E)-4-[2-[(1R,2S,5S)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3-hydroxy-5-[2-methyl-1-(4-nitrooxybutoxy)-1-oxopropan-2-yl]phenoxy]-4-oxobut-2-enoic acid

(E)-4-[2-[(1R,2S,5S)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3-hydroxy-5-[2-methyl-1-(4-nitrooxybutoxy)-1-oxopropan-2-yl]phenoxy]-4-oxobut-2-enoic acid (PubChem CID 118620513) has the molecular formula C27H33NO11 and a molecular weight of 547.56 g/mol. Its IUPAC name is (E)-4-[2-[(1R,2S,5S)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3-hydroxy-5-[2-methyl-1-(4-nitrooxybutoxy)-1-oxopropan-2-yl]phenoxy]-4-oxobut-2-enoic acid.

Molecular Properties

• Compound Name: (E)-4-[2-[(1R,2S,5S)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3-hydroxy-5-[2-methyl-1-(4-nitrooxybutoxy)-1-oxopropan-2-yl]phenoxy]-4-oxobut-2-enoic acid
• PubChem CID: 118620513
• Molecular Formula: C27H33NO11
• Molecular Weight: 547.56 g/mol
• Exact Mass: 547.21
• IUPAC Name: (E)-4-[2-[(1R,2S,5S)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3-hydroxy-5-[2-methyl-1-(4-nitrooxybutoxy)-1-oxopropan-2-yl]phenoxy]-4-oxobut-2-enoic acid
• SMILES: CC(C)(C(=O)OCCCCO[N+](=O)[O-])c1cc(O)c([C@H]2CC(=O)[C@H]3C[C@H]2C3(C)C)c(OC(=O)/C=C/C(=O)O)c1
• InChI: InChI=1S/C27H33NO11/c1-26(2,25(34)37-9-5-6-10-38-28(35)36)15-11-20(30)24(21(12-15)39-23(33)8-7-22(31)32)16-13-19(29)18-14-17(16)27(18,3)4/h7-8,11-12,16-18,30H,5-6,9-10,13-14H2,1-4H3,(H,31,32)/b8-7+/t16-,17+,18+/m0/s1
• InChIKey: XAOXGQZTDSWSJC-AMGLGWGCSA-N
• XLogP: 3.47
• TPSA: 179.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.56
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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 (E)-4-[2-[(1R,2S,5S)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3-hydroxy-5-[2-methyl-1-(4-nitrooxybutoxy)-1-oxopropan-2-yl]phenoxy]-4-oxobut-2-enoic acid?

The IUPAC name of (E)-4-[2-[(1R,2S,5S)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3-hydroxy-5-[2-methyl-1-(4-nitrooxybutoxy)-1-oxopropan-2-yl]phenoxy]-4-oxobut-2-enoic acid (CID 118620513) is (E)-4-[2-[(1R,2S,5S)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3-hydroxy-5-[2-methyl-1-(4-nitrooxybutoxy)-1-oxopropan-2-yl]phenoxy]-4-oxobut-2-enoic acid.

What is the SMILES notation for (E)-4-[2-[(1R,2S,5S)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3-hydroxy-5-[2-methyl-1-(4-nitrooxybutoxy)-1-oxopropan-2-yl]phenoxy]-4-oxobut-2-enoic acid?

The canonical SMILES for (E)-4-[2-[(1R,2S,5S)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3-hydroxy-5-[2-methyl-1-(4-nitrooxybutoxy)-1-oxopropan-2-yl]phenoxy]-4-oxobut-2-enoic acid is CC(C)(C(=O)OCCCCO[N+](=O)[O-])c1cc(O)c([C@H]2CC(=O)[C@H]3C[C@H]2C3(C)C)c(OC(=O)/C=C/C(=O)O)c1.

What is the InChIKey of (E)-4-[2-[(1R,2S,5S)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3-hydroxy-5-[2-methyl-1-(4-nitrooxybutoxy)-1-oxopropan-2-yl]phenoxy]-4-oxobut-2-enoic acid?

The InChIKey is XAOXGQZTDSWSJC-AMGLGWGCSA-N. The full InChI is InChI=1S/C27H33NO11/c1-26(2,25(34)37-9-5-6-10-38-28(35)36)15-11-20(30)24(21(12-15)39-23(33)8-7-22(31)32)16-13-19(29)18-14-17(16)27(18,3)4/h7-8,11-12,16-18,30H,5-6,9-10,13-14H2,1-4H3,(H,31,32)/b8-7+/t16-,17+,18+/m0/s1.

What are the key properties of (E)-4-[2-[(1R,2S,5S)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3-hydroxy-5-[2-methyl-1-(4-nitrooxybutoxy)-1-oxopropan-2-yl]phenoxy]-4-oxobut-2-enoic acid?

(E)-4-[2-[(1R,2S,5S)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3-hydroxy-5-[2-methyl-1-(4-nitrooxybutoxy)-1-oxopropan-2-yl]phenoxy]-4-oxobut-2-enoic acid has a molecular weight of 547.56 g/mol, XLogP of 3.47, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-[2-[(1R,2S,5S)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3-hydroxy-5-[2-methyl-1-(4-nitrooxybutoxy)-1-oxopropan-2-yl]phenoxy]-4-oxobut-2-enoic acid is sourced from PubChem (CID 118620513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).