1,1,1,3,3,3-hexafluoropropan-2-yl 2-[2-(2-tert-butyl-2-methylpentanoyl)oxyacetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

C24H30F6O8 — CID 90834416

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 2-[2-(2-tert-butyl-2-methylpentanoyl)oxyacetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESCCCC(C)(C(=O)OCC(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OC(C(F)(F)F)C(F)(F)F)C(C)(C)C
InChIInChI=1S/C24H30F6O8/c1-6-7-22(5,21(2,3)4)20(34)35-9-12(31)36-15-10-8-11-13(17(32)37-16(11)15)14(10)18(33)38-19(23(25,26)27)24(28,29)30/h10-11,13-16,19H,6-9H2,1-5H3
InChIKeyIBAYNUVUIDRUPD-UHFFFAOYSA-N
MW560.48 g/mol
LogP4.14
Rot. Bonds8

About 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[2-(2-tert-butyl-2-methylpentanoyl)oxyacetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 2-[2-(2-tert-butyl-2-methylpentanoyl)oxyacetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 90834416) has the molecular formula C24H30F6O8 and a molecular weight of 560.48 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[2-(2-tert-butyl-2-methylpentanoyl)oxyacetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 2-[2-(2-tert-butyl-2-methylpentanoyl)oxyacetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
PubChem CID90834416
Molecular FormulaC24H30F6O8
Molecular Weight560.48 g/mol
Exact Mass560.18
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 2-[2-(2-tert-butyl-2-methylpentanoyl)oxyacetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESCCCC(C)(C(=O)OCC(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OC(C(F)(F)F)C(F)(F)F)C(C)(C)C
InChIInChI=1S/C24H30F6O8/c1-6-7-22(5,21(2,3)4)20(34)35-9-12(31)36-15-10-8-11-13(17(32)37-16(11)15)14(10)18(33)38-19(23(25,26)27)24(28,29)30/h10-11,13-16,19H,6-9H2,1-5H3
InChIKeyIBAYNUVUIDRUPD-UHFFFAOYSA-N
XLogP4.14
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.48
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[2-(2-tert-butyl-2-methylpentanoyl)oxyacetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate 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 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[2-(2-tert-butyl-2-methylpentanoyl)oxyacetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[2-(2-tert-butyl-2-methylpentanoyl)oxyacetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 90834416) is 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[2-(2-tert-butyl-2-methylpentanoyl)oxyacetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[2-(2-tert-butyl-2-methylpentanoyl)oxyacetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[2-(2-tert-butyl-2-methylpentanoyl)oxyacetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is CCCC(C)(C(=O)OCC(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OC(C(F)(F)F)C(F)(F)F)C(C)(C)C.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[2-(2-tert-butyl-2-methylpentanoyl)oxyacetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The InChIKey is IBAYNUVUIDRUPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F6O8/c1-6-7-22(5,21(2,3)4)20(34)35-9-12(31)36-15-10-8-11-13(17(32)37-16(11)15)14(10)18(33)38-19(23(25,26)27)24(28,29)30/h10-11,13-16,19H,6-9H2,1-5H3.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[2-(2-tert-butyl-2-methylpentanoyl)oxyacetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 2-[2-(2-tert-butyl-2-methylpentanoyl)oxyacetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate has a molecular weight of 560.48 g/mol, XLogP of 4.14, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[2-(2-tert-butyl-2-methylpentanoyl)oxyacetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is sourced from PubChem (CID 90834416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).