1,1,1-trifluoropropan-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

C25H27F3O11 — CID 58445718

IUPAC1,1,1-trifluoropropan-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)C(F)(F)F)cc4)OC3OC12
InChIInChI=1S/C25H27F3O11/c1-5-24(3,4)23(32)33-10-14(29)35-17-15-16(36-20(17)31)18-22(37-15)39-21(38-18)13-8-6-12(7-9-13)19(30)34-11(2)25(26,27)28/h6-9,11,15-18,21-22H,5,10H2,1-4H3
InChIKeyMSLUSCSOKNOTGK-UHFFFAOYSA-N
MW560.47 g/mol
LogP2.75
Rot. Bonds8

About 1,1,1-trifluoropropan-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-trifluoropropan-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 58445718) has the molecular formula C25H27F3O11 and a molecular weight of 560.47 g/mol. Its IUPAC name is 1,1,1-trifluoropropan-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-trifluoropropan-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 CID58445718
Molecular FormulaC25H27F3O11
Molecular Weight560.47 g/mol
Exact Mass560.15
IUPAC Name1,1,1-trifluoropropan-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)C(F)(F)F)cc4)OC3OC12
InChIInChI=1S/C25H27F3O11/c1-5-24(3,4)23(32)33-10-14(29)35-17-15-16(36-20(17)31)18-22(37-15)39-21(38-18)13-8-6-12(7-9-13)19(30)34-11(2)25(26,27)28/h6-9,11,15-18,21-22H,5,10H2,1-4H3
InChIKeyMSLUSCSOKNOTGK-UHFFFAOYSA-N
XLogP2.75
TPSA132.89 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.47
LogP ≤ 52.75
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-trifluoropropan-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-trifluoropropan-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-trifluoropropan-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 58445718) is 1,1,1-trifluoropropan-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-trifluoropropan-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-trifluoropropan-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)C(F)(F)F)cc4)OC3OC12.
What is the InChIKey of 1,1,1-trifluoropropan-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 MSLUSCSOKNOTGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3O11/c1-5-24(3,4)23(32)33-10-14(29)35-17-15-16(36-20(17)31)18-22(37-15)39-21(38-18)13-8-6-12(7-9-13)19(30)34-11(2)25(26,27)28/h6-9,11,15-18,21-22H,5,10H2,1-4H3.
What are the key properties of 1,1,1-trifluoropropan-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-trifluoropropan-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 560.47 g/mol, XLogP of 2.75, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoropropan-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 58445718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).