[(2R,3S,6E)-3-hydroxy-3,7,11-trimethyl-1-(5-nitro-1H-pyrrol-3-yl)dodeca-6,10-dien-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C29H37F3N2O6 — CID 50905437

About [(2R,3S,6E)-3-hydroxy-3,7,11-trimethyl-1-(5-nitro-1H-pyrrol-3-yl)dodeca-6,10-dien-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[(2R,3S,6E)-3-hydroxy-3,7,11-trimethyl-1-(5-nitro-1H-pyrrol-3-yl)dodeca-6,10-dien-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 50905437) has the molecular formula C29H37F3N2O6 and a molecular weight of 566.62 g/mol. Its IUPAC name is [(2R,3S,6E)-3-hydroxy-3,7,11-trimethyl-1-(5-nitro-1H-pyrrol-3-yl)dodeca-6,10-dien-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

• Compound Name: [(2R,3S,6E)-3-hydroxy-3,7,11-trimethyl-1-(5-nitro-1H-pyrrol-3-yl)dodeca-6,10-dien-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
• PubChem CID: 50905437
• Molecular Formula: C29H37F3N2O6
• Molecular Weight: 566.62 g/mol
• Exact Mass: 566.26
• IUPAC Name: [(2R,3S,6E)-3-hydroxy-3,7,11-trimethyl-1-(5-nitro-1H-pyrrol-3-yl)dodeca-6,10-dien-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
• SMILES: CO[C@@](C(=O)O[C@H](Cc1c[nH]c([N+](=O)[O-])c1)[C@@](C)(O)CC/C=C(\C)CCC=C(C)C)(c1ccccc1)C(F)(F)F
• InChI: InChI=1S/C29H37F3N2O6/c1-20(2)11-9-12-21(3)13-10-16-27(4,36)24(17-22-18-25(33-19-22)34(37)38)40-26(35)28(39-5,29(30,31)32)23-14-7-6-8-15-23/h6-8,11,13-15,18-19,24,33,36H,9-10,12,16-17H2,1-5H3/b21-13+/t24-,27+,28-/m1/s1
• InChIKey: AZFHEBAWAGEYPR-DJFRLSENSA-N
• XLogP: 6.71
• TPSA: 114.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.62
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', '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 [(2R,3S,6E)-3-hydroxy-3,7,11-trimethyl-1-(5-nitro-1H-pyrrol-3-yl)dodeca-6,10-dien-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?

The IUPAC name of [(2R,3S,6E)-3-hydroxy-3,7,11-trimethyl-1-(5-nitro-1H-pyrrol-3-yl)dodeca-6,10-dien-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 50905437) is [(2R,3S,6E)-3-hydroxy-3,7,11-trimethyl-1-(5-nitro-1H-pyrrol-3-yl)dodeca-6,10-dien-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

What is the SMILES notation for [(2R,3S,6E)-3-hydroxy-3,7,11-trimethyl-1-(5-nitro-1H-pyrrol-3-yl)dodeca-6,10-dien-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?

The canonical SMILES for [(2R,3S,6E)-3-hydroxy-3,7,11-trimethyl-1-(5-nitro-1H-pyrrol-3-yl)dodeca-6,10-dien-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is CO[C@@](C(=O)O[C@H](Cc1c[nH]c([N+](=O)[O-])c1)[C@@](C)(O)CC/C=C(\C)CCC=C(C)C)(c1ccccc1)C(F)(F)F.

What is the InChIKey of [(2R,3S,6E)-3-hydroxy-3,7,11-trimethyl-1-(5-nitro-1H-pyrrol-3-yl)dodeca-6,10-dien-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?

The InChIKey is AZFHEBAWAGEYPR-DJFRLSENSA-N. The full InChI is InChI=1S/C29H37F3N2O6/c1-20(2)11-9-12-21(3)13-10-16-27(4,36)24(17-22-18-25(33-19-22)34(37)38)40-26(35)28(39-5,29(30,31)32)23-14-7-6-8-15-23/h6-8,11,13-15,18-19,24,33,36H,9-10,12,16-17H2,1-5H3/b21-13+/t24-,27+,28-/m1/s1.

What are the key properties of [(2R,3S,6E)-3-hydroxy-3,7,11-trimethyl-1-(5-nitro-1H-pyrrol-3-yl)dodeca-6,10-dien-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?

[(2R,3S,6E)-3-hydroxy-3,7,11-trimethyl-1-(5-nitro-1H-pyrrol-3-yl)dodeca-6,10-dien-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 566.62 g/mol, XLogP of 6.71, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,6E)-3-hydroxy-3,7,11-trimethyl-1-(5-nitro-1H-pyrrol-3-yl)dodeca-6,10-dien-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 50905437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).