methyl 7-[(1R,2R,3R)-2-(5,5-difluoro-4-oxooct-2-enyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoate

C26H40F2O6 — CID 57259379

IUPACmethyl 7-[(1R,2R,3R)-2-(5,5-difluoro-4-oxooct-2-enyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoate
SMILESCCCC(F)(F)C(=O)C=CC[C@H]1[C@H](OC2CCCCO2)CC(=O)[C@@H]1CCCCCCC(=O)OC
InChIInChI=1S/C26H40F2O6/c1-3-16-26(27,28)23(30)13-10-12-20-19(11-6-4-5-7-14-24(31)32-2)21(29)18-22(20)34-25-15-8-9-17-33-25/h10,13,19-20,22,25H,3-9,11-12,14-18H2,1-2H3/t19-,20-,22-,25?/m1/s1
InChIKeyRFMRKWHFVPJMMH-OKXUMRAKSA-N
MW486.60 g/mol
LogP5.57
Rot. Bonds15

About methyl 7-[(1R,2R,3R)-2-(5,5-difluoro-4-oxooct-2-enyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoate

methyl 7-[(1R,2R,3R)-2-(5,5-difluoro-4-oxooct-2-enyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoate (PubChem CID 57259379) has the molecular formula C26H40F2O6 and a molecular weight of 486.60 g/mol. Its IUPAC name is methyl 7-[(1R,2R,3R)-2-(5,5-difluoro-4-oxooct-2-enyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(1R,2R,3R)-2-(5,5-difluoro-4-oxooct-2-enyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoate
PubChem CID57259379
Molecular FormulaC26H40F2O6
Molecular Weight486.60 g/mol
Exact Mass486.28
IUPAC Namemethyl 7-[(1R,2R,3R)-2-(5,5-difluoro-4-oxooct-2-enyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoate
SMILESCCCC(F)(F)C(=O)C=CC[C@H]1[C@H](OC2CCCCO2)CC(=O)[C@@H]1CCCCCCC(=O)OC
InChIInChI=1S/C26H40F2O6/c1-3-16-26(27,28)23(30)13-10-12-20-19(11-6-4-5-7-14-24(31)32-2)21(29)18-22(20)34-25-15-8-9-17-33-25/h10,13,19-20,22,25H,3-9,11-12,14-18H2,1-2H3/t19-,20-,22-,25?/m1/s1
InChIKeyRFMRKWHFVPJMMH-OKXUMRAKSA-N
XLogP5.57
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.60
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 7-[(1R,2R,3R)-2-(5,5-difluoro-4-oxooct-2-enyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoate 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 methyl 7-[(1R,2R,3R)-2-(5,5-difluoro-4-oxooct-2-enyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoate?
The IUPAC name of methyl 7-[(1R,2R,3R)-2-(5,5-difluoro-4-oxooct-2-enyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoate (CID 57259379) is methyl 7-[(1R,2R,3R)-2-(5,5-difluoro-4-oxooct-2-enyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoate.
What is the SMILES notation for methyl 7-[(1R,2R,3R)-2-(5,5-difluoro-4-oxooct-2-enyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoate?
The canonical SMILES for methyl 7-[(1R,2R,3R)-2-(5,5-difluoro-4-oxooct-2-enyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoate is CCCC(F)(F)C(=O)C=CC[C@H]1[C@H](OC2CCCCO2)CC(=O)[C@@H]1CCCCCCC(=O)OC.
What is the InChIKey of methyl 7-[(1R,2R,3R)-2-(5,5-difluoro-4-oxooct-2-enyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoate?
The InChIKey is RFMRKWHFVPJMMH-OKXUMRAKSA-N. The full InChI is InChI=1S/C26H40F2O6/c1-3-16-26(27,28)23(30)13-10-12-20-19(11-6-4-5-7-14-24(31)32-2)21(29)18-22(20)34-25-15-8-9-17-33-25/h10,13,19-20,22,25H,3-9,11-12,14-18H2,1-2H3/t19-,20-,22-,25?/m1/s1.
What are the key properties of methyl 7-[(1R,2R,3R)-2-(5,5-difluoro-4-oxooct-2-enyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoate?
methyl 7-[(1R,2R,3R)-2-(5,5-difluoro-4-oxooct-2-enyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoate has a molecular weight of 486.60 g/mol, XLogP of 5.57, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1R,2R,3R)-2-(5,5-difluoro-4-oxooct-2-enyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoate is sourced from PubChem (CID 57259379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).