[(1R,3E,7S,11E,15R)-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl] 6-(2,5-dioxopyrrol-1-yl)hexanoate

C26H35NO6 — CID 144604120

IUPAC[(1R,3E,7S,11E,15R)-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl] 6-(2,5-dioxopyrrol-1-yl)hexanoate
SMILESC[C@H]1CCC/C=C/C2C[C@H](OC(=O)CCCCCN3C(=O)C=CC3=O)C[C@H]2C/C=C/C(=O)O1
InChIInChI=1S/C26H35NO6/c1-19-9-4-2-5-10-20-17-22(18-21(20)11-8-13-25(30)32-19)33-26(31)12-6-3-7-16-27-23(28)14-15-24(27)29/h5,8,10,13-15,19-22H,2-4,6-7,9,11-12,16-18H2,1H3/b10-5+,13-8+/t19-,20?,21+,22-/m0/s1
InChIKeyJVKUWFQFKRSIBJ-KKNLOYOYSA-N
MW457.57 g/mol
LogP4.03
Rot. Bonds7

About [(1R,3E,7S,11E,15R)-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl] 6-(2,5-dioxopyrrol-1-yl)hexanoate

[(1R,3E,7S,11E,15R)-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl] 6-(2,5-dioxopyrrol-1-yl)hexanoate (PubChem CID 144604120) has the molecular formula C26H35NO6 and a molecular weight of 457.57 g/mol. Its IUPAC name is [(1R,3E,7S,11E,15R)-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl] 6-(2,5-dioxopyrrol-1-yl)hexanoate.

Molecular Properties

Compound Name[(1R,3E,7S,11E,15R)-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl] 6-(2,5-dioxopyrrol-1-yl)hexanoate
PubChem CID144604120
Molecular FormulaC26H35NO6
Molecular Weight457.57 g/mol
Exact Mass457.25
IUPAC Name[(1R,3E,7S,11E,15R)-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl] 6-(2,5-dioxopyrrol-1-yl)hexanoate
SMILESC[C@H]1CCC/C=C/C2C[C@H](OC(=O)CCCCCN3C(=O)C=CC3=O)C[C@H]2C/C=C/C(=O)O1
InChIInChI=1S/C26H35NO6/c1-19-9-4-2-5-10-20-17-22(18-21(20)11-8-13-25(30)32-19)33-26(31)12-6-3-7-16-27-23(28)14-15-24(27)29/h5,8,10,13-15,19-22H,2-4,6-7,9,11-12,16-18H2,1H3/b10-5+,13-8+/t19-,20?,21+,22-/m0/s1
InChIKeyJVKUWFQFKRSIBJ-KKNLOYOYSA-N
XLogP4.03
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.57
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze [(1R,3E,7S,11E,15R)-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl] 6-(2,5-dioxopyrrol-1-yl)hexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1R,3E,7S,11E,15R)-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl] 6-(2,5-dioxopyrrol-1-yl)hexanoate?
The IUPAC name of [(1R,3E,7S,11E,15R)-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl] 6-(2,5-dioxopyrrol-1-yl)hexanoate (CID 144604120) is [(1R,3E,7S,11E,15R)-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl] 6-(2,5-dioxopyrrol-1-yl)hexanoate.
What is the SMILES notation for [(1R,3E,7S,11E,15R)-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl] 6-(2,5-dioxopyrrol-1-yl)hexanoate?
The canonical SMILES for [(1R,3E,7S,11E,15R)-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl] 6-(2,5-dioxopyrrol-1-yl)hexanoate is C[C@H]1CCC/C=C/C2C[C@H](OC(=O)CCCCCN3C(=O)C=CC3=O)C[C@H]2C/C=C/C(=O)O1.
What is the InChIKey of [(1R,3E,7S,11E,15R)-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl] 6-(2,5-dioxopyrrol-1-yl)hexanoate?
The InChIKey is JVKUWFQFKRSIBJ-KKNLOYOYSA-N. The full InChI is InChI=1S/C26H35NO6/c1-19-9-4-2-5-10-20-17-22(18-21(20)11-8-13-25(30)32-19)33-26(31)12-6-3-7-16-27-23(28)14-15-24(27)29/h5,8,10,13-15,19-22H,2-4,6-7,9,11-12,16-18H2,1H3/b10-5+,13-8+/t19-,20?,21+,22-/m0/s1.
What are the key properties of [(1R,3E,7S,11E,15R)-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl] 6-(2,5-dioxopyrrol-1-yl)hexanoate?
[(1R,3E,7S,11E,15R)-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl] 6-(2,5-dioxopyrrol-1-yl)hexanoate has a molecular weight of 457.57 g/mol, XLogP of 4.03, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3E,7S,11E,15R)-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl] 6-(2,5-dioxopyrrol-1-yl)hexanoate is sourced from PubChem (CID 144604120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).