1,1,1,3,3,3-hexafluoropropan-2-yl 4-[9-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl]benzoate

C25H24F6O11 — CID 126494401

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 4-[9-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl]benzoate
SMILESCCC(C)(C)C(=O)OCC(=O)OC1C(=O)OC2C3OC(c4ccc(C(=O)OC(C(F)(F)F)C(F)(F)F)cc4)OC3OC12
InChIInChI=1S/C25H24F6O11/c1-4-23(2,3)22(35)36-9-12(32)37-15-13-14(38-18(15)34)16-20(39-13)42-19(40-16)11-7-5-10(6-8-11)17(33)41-21(24(26,27)28)25(29,30)31/h5-8,13-16,19-21H,4,9H2,1-3H3
InChIKeyHIZINHQCGCDPRV-UHFFFAOYSA-N
MW614.44 g/mol
LogP3.29
Rot. Bonds8

About 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[9-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl]benzoate

1,1,1,3,3,3-hexafluoropropan-2-yl 4-[9-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl]benzoate (PubChem CID 126494401) has the molecular formula C25H24F6O11 and a molecular weight of 614.44 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[9-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl]benzoate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[9-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl]benzoate
PubChem CID126494401
Molecular FormulaC25H24F6O11
Molecular Weight614.44 g/mol
Exact Mass614.12
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[9-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl]benzoate
SMILESCCC(C)(C)C(=O)OCC(=O)OC1C(=O)OC2C3OC(c4ccc(C(=O)OC(C(F)(F)F)C(F)(F)F)cc4)OC3OC12
InChIInChI=1S/C25H24F6O11/c1-4-23(2,3)22(35)36-9-12(32)37-15-13-14(38-18(15)34)16-20(39-13)42-19(40-16)11-7-5-10(6-8-11)17(33)41-21(24(26,27)28)25(29,30)31/h5-8,13-16,19-21H,4,9H2,1-3H3
InChIKeyHIZINHQCGCDPRV-UHFFFAOYSA-N
XLogP3.29
TPSA132.89 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.44
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[9-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[9-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl]benzoate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[9-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl]benzoate (CID 126494401) is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[9-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl]benzoate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[9-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl]benzoate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[9-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl]benzoate is CCC(C)(C)C(=O)OCC(=O)OC1C(=O)OC2C3OC(c4ccc(C(=O)OC(C(F)(F)F)C(F)(F)F)cc4)OC3OC12.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[9-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl]benzoate?
The InChIKey is HIZINHQCGCDPRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F6O11/c1-4-23(2,3)22(35)36-9-12(32)37-15-13-14(38-18(15)34)16-20(39-13)42-19(40-16)11-7-5-10(6-8-11)17(33)41-21(24(26,27)28)25(29,30)31/h5-8,13-16,19-21H,4,9H2,1-3H3.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[9-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl]benzoate?
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[9-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl]benzoate has a molecular weight of 614.44 g/mol, XLogP of 3.29, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[9-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl]benzoate is sourced from PubChem (CID 126494401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).