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

C21H24F6O9 — CID 58051904

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 9-(2-methylbutanoyloxy)-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
InChIInChI=1S/C21H24F6O9/c1-3-8(2)14(28)32-12-10-11(31-16(12)30)13-17(33-10)36-19(35-13)6-4-9(5-7-19)15(29)34-18(20(22,23)24)21(25,26)27/h8-13,17-18H,3-7H2,1-2H3
InChIKeyCGBLGDDMTIOCGB-UHFFFAOYSA-N
MW534.40 g/mol
LogP2.93
Rot. Bonds5

About 1,1,1,3,3,3-hexafluoropropan-2-yl 9-(2-methylbutanoyloxy)-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-methylbutanoyloxy)-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate (PubChem CID 58051904) has the molecular formula C21H24F6O9 and a molecular weight of 534.40 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 9-(2-methylbutanoyloxy)-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-methylbutanoyloxy)-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate
PubChem CID58051904
Molecular FormulaC21H24F6O9
Molecular Weight534.40 g/mol
Exact Mass534.13
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 9-(2-methylbutanoyloxy)-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
InChIInChI=1S/C21H24F6O9/c1-3-8(2)14(28)32-12-10-11(31-16(12)30)13-17(33-10)36-19(35-13)6-4-9(5-7-19)15(29)34-18(20(22,23)24)21(25,26)27/h8-13,17-18H,3-7H2,1-2H3
InChIKeyCGBLGDDMTIOCGB-UHFFFAOYSA-N
XLogP2.93
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.40
LogP ≤ 52.93
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-methylbutanoyloxy)-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-methylbutanoyloxy)-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-methylbutanoyloxy)-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate (CID 58051904) is 1,1,1,3,3,3-hexafluoropropan-2-yl 9-(2-methylbutanoyloxy)-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-methylbutanoyloxy)-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-methylbutanoyloxy)-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.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 9-(2-methylbutanoyloxy)-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate?
The InChIKey is CGBLGDDMTIOCGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F6O9/c1-3-8(2)14(28)32-12-10-11(31-16(12)30)13-17(33-10)36-19(35-13)6-4-9(5-7-19)15(29)34-18(20(22,23)24)21(25,26)27/h8-13,17-18H,3-7H2,1-2H3.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 9-(2-methylbutanoyloxy)-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-methylbutanoyloxy)-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate has a molecular weight of 534.40 g/mol, XLogP of 2.93, 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-methylbutanoyloxy)-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate is sourced from PubChem (CID 58051904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).