bis[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2-(2,2-difluoropropanoyloxy)pentanedioate

C28H30F2O14 — CID 71274659

IUPACbis[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2-(2,2-difluoropropanoyloxy)pentanedioate
SMILESCC(F)(F)C(=O)OC(CCC(=O)OCC(=O)OC1C2CC3C(=O)OC1C3C2)C(=O)OCC(=O)OC1C2CC3C(=O)OC1C3C2
InChIInChI=1S/C28H30F2O14/c1-28(29,30)27(37)40-16(26(36)39-9-19(33)42-21-11-5-13-15(7-11)25(35)44-23(13)21)2-3-17(31)38-8-18(32)41-20-10-4-12-14(6-10)24(34)43-22(12)20/h10-16,20-23H,2-9H2,1H3
InChIKeyLSGRVMAZDJFFEC-UHFFFAOYSA-N
MW628.53 g/mol
LogP0.41
Rot. Bonds12

About bis[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2-(2,2-difluoropropanoyloxy)pentanedioate

bis[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2-(2,2-difluoropropanoyloxy)pentanedioate (PubChem CID 71274659) has the molecular formula C28H30F2O14 and a molecular weight of 628.53 g/mol. Its IUPAC name is bis[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2-(2,2-difluoropropanoyloxy)pentanedioate.

Molecular Properties

Compound Namebis[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2-(2,2-difluoropropanoyloxy)pentanedioate
PubChem CID71274659
Molecular FormulaC28H30F2O14
Molecular Weight628.53 g/mol
Exact Mass628.16
IUPAC Namebis[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2-(2,2-difluoropropanoyloxy)pentanedioate
SMILESCC(F)(F)C(=O)OC(CCC(=O)OCC(=O)OC1C2CC3C(=O)OC1C3C2)C(=O)OCC(=O)OC1C2CC3C(=O)OC1C3C2
InChIInChI=1S/C28H30F2O14/c1-28(29,30)27(37)40-16(26(36)39-9-19(33)42-21-11-5-13-15(7-11)25(35)44-23(13)21)2-3-17(31)38-8-18(32)41-20-10-4-12-14(6-10)24(34)43-22(12)20/h10-16,20-23H,2-9H2,1H3
InChIKeyLSGRVMAZDJFFEC-UHFFFAOYSA-N
XLogP0.41
TPSA184.10 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.53
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze bis[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2-(2,2-difluoropropanoyloxy)pentanedioate 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 bis[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2-(2,2-difluoropropanoyloxy)pentanedioate?
The IUPAC name of bis[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2-(2,2-difluoropropanoyloxy)pentanedioate (CID 71274659) is bis[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2-(2,2-difluoropropanoyloxy)pentanedioate.
What is the SMILES notation for bis[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2-(2,2-difluoropropanoyloxy)pentanedioate?
The canonical SMILES for bis[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2-(2,2-difluoropropanoyloxy)pentanedioate is CC(F)(F)C(=O)OC(CCC(=O)OCC(=O)OC1C2CC3C(=O)OC1C3C2)C(=O)OCC(=O)OC1C2CC3C(=O)OC1C3C2.
What is the InChIKey of bis[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2-(2,2-difluoropropanoyloxy)pentanedioate?
The InChIKey is LSGRVMAZDJFFEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F2O14/c1-28(29,30)27(37)40-16(26(36)39-9-19(33)42-21-11-5-13-15(7-11)25(35)44-23(13)21)2-3-17(31)38-8-18(32)41-20-10-4-12-14(6-10)24(34)43-22(12)20/h10-16,20-23H,2-9H2,1H3.
What are the key properties of bis[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2-(2,2-difluoropropanoyloxy)pentanedioate?
bis[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2-(2,2-difluoropropanoyloxy)pentanedioate has a molecular weight of 628.53 g/mol, XLogP of 0.41, 12 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2-(2,2-difluoropropanoyloxy)pentanedioate is sourced from PubChem (CID 71274659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).