[(2R,3E,5E)-6-[(2S,3S,4E,7S,10R)-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-2-methylhepta-3,5-dienyl] pyrrolidine-1-carboxylate

C26H41NO5 — CID 146188732

About [(2R,3E,5E)-6-[(2S,3S,4E,7S,10R)-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-2-methylhepta-3,5-dienyl] pyrrolidine-1-carboxylate

[(2R,3E,5E)-6-[(2S,3S,4E,7S,10R)-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-2-methylhepta-3,5-dienyl] pyrrolidine-1-carboxylate (PubChem CID 146188732) has the molecular formula C26H41NO5 and a molecular weight of 447.62 g/mol. Its IUPAC name is [(2R,3E,5E)-6-[(2S,3S,4E,7S,10R)-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-2-methylhepta-3,5-dienyl] pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: [(2R,3E,5E)-6-[(2S,3S,4E,7S,10R)-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-2-methylhepta-3,5-dienyl] pyrrolidine-1-carboxylate
• PubChem CID: 146188732
• Molecular Formula: C26H41NO5
• Molecular Weight: 447.62 g/mol
• Exact Mass: 447.30
• IUPAC Name: [(2R,3E,5E)-6-[(2S,3S,4E,7S,10R)-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-2-methylhepta-3,5-dienyl] pyrrolidine-1-carboxylate
• SMILES: C/C(=C\C=C\[C@@H](C)COC(=O)N1CCCC1)[C@H]1OC(=O)C[C@H](O)CC[C@H](C)C/C=C/[C@@H]1C
• InChI: InChI=1S/C26H41NO5/c1-19-9-7-11-21(3)25(32-24(29)17-23(28)14-13-19)22(4)12-8-10-20(2)18-31-26(30)27-15-5-6-16-27/h7-8,10-12,19-21,23,25,28H,5-6,9,13-18H2,1-4H3/b10-8+,11-7+,22-12+/t19-,20-,21+,23-,25+/m1/s1
• InChIKey: HWJWOKVYBAKWIM-JIITVVKZSA-N
• XLogP: 5.03
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.62
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3E,5E)-6-[(2S,3S,4E,7S,10R)-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-2-methylhepta-3,5-dienyl] pyrrolidine-1-carboxylate?

The IUPAC name of [(2R,3E,5E)-6-[(2S,3S,4E,7S,10R)-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-2-methylhepta-3,5-dienyl] pyrrolidine-1-carboxylate (CID 146188732) is [(2R,3E,5E)-6-[(2S,3S,4E,7S,10R)-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-2-methylhepta-3,5-dienyl] pyrrolidine-1-carboxylate.

What is the SMILES notation for [(2R,3E,5E)-6-[(2S,3S,4E,7S,10R)-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-2-methylhepta-3,5-dienyl] pyrrolidine-1-carboxylate?

The canonical SMILES for [(2R,3E,5E)-6-[(2S,3S,4E,7S,10R)-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-2-methylhepta-3,5-dienyl] pyrrolidine-1-carboxylate is C/C(=C\C=C\[C@@H](C)COC(=O)N1CCCC1)[C@H]1OC(=O)C[C@H](O)CC[C@H](C)C/C=C/[C@@H]1C.

What is the InChIKey of [(2R,3E,5E)-6-[(2S,3S,4E,7S,10R)-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-2-methylhepta-3,5-dienyl] pyrrolidine-1-carboxylate?

The InChIKey is HWJWOKVYBAKWIM-JIITVVKZSA-N. The full InChI is InChI=1S/C26H41NO5/c1-19-9-7-11-21(3)25(32-24(29)17-23(28)14-13-19)22(4)12-8-10-20(2)18-31-26(30)27-15-5-6-16-27/h7-8,10-12,19-21,23,25,28H,5-6,9,13-18H2,1-4H3/b10-8+,11-7+,22-12+/t19-,20-,21+,23-,25+/m1/s1.

What are the key properties of [(2R,3E,5E)-6-[(2S,3S,4E,7S,10R)-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-2-methylhepta-3,5-dienyl] pyrrolidine-1-carboxylate?

[(2R,3E,5E)-6-[(2S,3S,4E,7S,10R)-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-2-methylhepta-3,5-dienyl] pyrrolidine-1-carboxylate has a molecular weight of 447.62 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3E,5E)-6-[(2S,3S,4E,7S,10R)-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-2-methylhepta-3,5-dienyl] pyrrolidine-1-carboxylate is sourced from PubChem (CID 146188732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).