1,1,1,3,3,3-hexafluoropropan-2-yl 9-[2-methyl-2-(trifluoromethyl)butanoyl]oxy-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate

C22H23F9O9 — CID 58571437

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 9-[2-methyl-2-(trifluoromethyl)butanoyl]oxy-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate
SMILESCCC(C)(C(=O)OC1C(=O)OC2C3OC4(CCC(C(=O)OC(C(F)(F)F)C(F)(F)F)CC4)OC3OC12)C(F)(F)F
InChIInChI=1S/C22H23F9O9/c1-3-18(2,22(29,30)31)17(34)37-11-9-10(35-14(11)33)12-15(36-9)40-19(39-12)6-4-8(5-7-19)13(32)38-16(20(23,24)25)21(26,27)28/h8-12,15-16H,3-7H2,1-2H3
InChIKeyVXHGKVSPRNEXFN-UHFFFAOYSA-N
MW602.40 g/mol
LogP3.87
Rot. Bonds5

About 1,1,1,3,3,3-hexafluoropropan-2-yl 9-[2-methyl-2-(trifluoromethyl)butanoyl]oxy-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 9-[2-methyl-2-(trifluoromethyl)butanoyl]oxy-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate (PubChem CID 58571437) has the molecular formula C22H23F9O9 and a molecular weight of 602.40 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 9-[2-methyl-2-(trifluoromethyl)butanoyl]oxy-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 9-[2-methyl-2-(trifluoromethyl)butanoyl]oxy-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate
PubChem CID58571437
Molecular FormulaC22H23F9O9
Molecular Weight602.40 g/mol
Exact Mass602.12
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 9-[2-methyl-2-(trifluoromethyl)butanoyl]oxy-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate
SMILESCCC(C)(C(=O)OC1C(=O)OC2C3OC4(CCC(C(=O)OC(C(F)(F)F)C(F)(F)F)CC4)OC3OC12)C(F)(F)F
InChIInChI=1S/C22H23F9O9/c1-3-18(2,22(29,30)31)17(34)37-11-9-10(35-14(11)33)12-15(36-9)40-19(39-12)6-4-8(5-7-19)13(32)38-16(20(23,24)25)21(26,27)28/h8-12,15-16H,3-7H2,1-2H3
InChIKeyVXHGKVSPRNEXFN-UHFFFAOYSA-N
XLogP3.87
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.40
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1,1,1,3,3,3-hexafluoropropan-2-yl 9-[2-methyl-2-(trifluoromethyl)butanoyl]oxy-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 9-[2-methyl-2-(trifluoromethyl)butanoyl]oxy-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 9-[2-methyl-2-(trifluoromethyl)butanoyl]oxy-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate (CID 58571437) is 1,1,1,3,3,3-hexafluoropropan-2-yl 9-[2-methyl-2-(trifluoromethyl)butanoyl]oxy-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 9-[2-methyl-2-(trifluoromethyl)butanoyl]oxy-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 9-[2-methyl-2-(trifluoromethyl)butanoyl]oxy-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate is CCC(C)(C(=O)OC1C(=O)OC2C3OC4(CCC(C(=O)OC(C(F)(F)F)C(F)(F)F)CC4)OC3OC12)C(F)(F)F.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 9-[2-methyl-2-(trifluoromethyl)butanoyl]oxy-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate?
The InChIKey is VXHGKVSPRNEXFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F9O9/c1-3-18(2,22(29,30)31)17(34)37-11-9-10(35-14(11)33)12-15(36-9)40-19(39-12)6-4-8(5-7-19)13(32)38-16(20(23,24)25)21(26,27)28/h8-12,15-16H,3-7H2,1-2H3.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 9-[2-methyl-2-(trifluoromethyl)butanoyl]oxy-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 9-[2-methyl-2-(trifluoromethyl)butanoyl]oxy-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate has a molecular weight of 602.40 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 9-[2-methyl-2-(trifluoromethyl)butanoyl]oxy-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate is sourced from PubChem (CID 58571437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).