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

C23H31F3O9 — CID 58571467

IUPAC(1,1,1-trifluoro-2-methylpropan-2-yl) 9-(2,2-dimethylbutanoyloxy)-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate
SMILESCCC(C)(C)C(=O)OC1C(=O)OC2C3OC4(CCC(C(=O)OC(C)(C)C(F)(F)F)CC4)OC3OC12
InChIInChI=1S/C23H31F3O9/c1-6-20(2,3)19(29)32-14-12-13(30-17(14)28)15-18(31-12)35-22(33-15)9-7-11(8-10-22)16(27)34-21(4,5)23(24,25)26/h11-15,18H,6-10H2,1-5H3
InChIKeyQFZIVFYHQXGXDL-UHFFFAOYSA-N
MW508.49 g/mol
LogP3.17
Rot. Bonds5

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

(1,1,1-trifluoro-2-methylpropan-2-yl) 9-(2,2-dimethylbutanoyloxy)-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate (PubChem CID 58571467) has the molecular formula C23H31F3O9 and a molecular weight of 508.49 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) 9-(2,2-dimethylbutanoyloxy)-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate.

Molecular Properties

Compound Name(1,1,1-trifluoro-2-methylpropan-2-yl) 9-(2,2-dimethylbutanoyloxy)-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate
PubChem CID58571467
Molecular FormulaC23H31F3O9
Molecular Weight508.49 g/mol
Exact Mass508.19
IUPAC Name(1,1,1-trifluoro-2-methylpropan-2-yl) 9-(2,2-dimethylbutanoyloxy)-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate
SMILESCCC(C)(C)C(=O)OC1C(=O)OC2C3OC4(CCC(C(=O)OC(C)(C)C(F)(F)F)CC4)OC3OC12
InChIInChI=1S/C23H31F3O9/c1-6-20(2,3)19(29)32-14-12-13(30-17(14)28)15-18(31-12)35-22(33-15)9-7-11(8-10-22)16(27)34-21(4,5)23(24,25)26/h11-15,18H,6-10H2,1-5H3
InChIKeyQFZIVFYHQXGXDL-UHFFFAOYSA-N
XLogP3.17
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.49
LogP ≤ 53.17
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-trifluoro-2-methylpropan-2-yl) 9-(2,2-dimethylbutanoyloxy)-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-trifluoro-2-methylpropan-2-yl) 9-(2,2-dimethylbutanoyloxy)-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-trifluoro-2-methylpropan-2-yl) 9-(2,2-dimethylbutanoyloxy)-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate (CID 58571467) is (1,1,1-trifluoro-2-methylpropan-2-yl) 9-(2,2-dimethylbutanoyloxy)-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-trifluoro-2-methylpropan-2-yl) 9-(2,2-dimethylbutanoyloxy)-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-trifluoro-2-methylpropan-2-yl) 9-(2,2-dimethylbutanoyloxy)-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate is CCC(C)(C)C(=O)OC1C(=O)OC2C3OC4(CCC(C(=O)OC(C)(C)C(F)(F)F)CC4)OC3OC12.
What is the InChIKey of (1,1,1-trifluoro-2-methylpropan-2-yl) 9-(2,2-dimethylbutanoyloxy)-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate?
The InChIKey is QFZIVFYHQXGXDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31F3O9/c1-6-20(2,3)19(29)32-14-12-13(30-17(14)28)15-18(31-12)35-22(33-15)9-7-11(8-10-22)16(27)34-21(4,5)23(24,25)26/h11-15,18H,6-10H2,1-5H3.
What are the key properties of (1,1,1-trifluoro-2-methylpropan-2-yl) 9-(2,2-dimethylbutanoyloxy)-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate?
(1,1,1-trifluoro-2-methylpropan-2-yl) 9-(2,2-dimethylbutanoyloxy)-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate has a molecular weight of 508.49 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,1-trifluoro-2-methylpropan-2-yl) 9-(2,2-dimethylbutanoyloxy)-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate is sourced from PubChem (CID 58571467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).