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

C24H28F6O11 — CID 58445766

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 9-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate
SMILESCCC(C)(C)C(=O)OCC(=O)OC1C(=O)OC2C3OC4(CCC(C(=O)OC(C(F)(F)F)C(F)(F)F)CC4)OC3OC12
InChIInChI=1S/C24H28F6O11/c1-4-21(2,3)20(34)35-9-11(31)36-14-12-13(37-17(14)33)15-18(38-12)41-22(40-15)7-5-10(6-8-22)16(32)39-19(23(25,26)27)24(28,29)30/h10,12-15,18-19H,4-9H2,1-3H3
InChIKeyQSASIFCXNNPVKO-UHFFFAOYSA-N
MW606.47 g/mol
LogP2.87
Rot. Bonds7

About 1,1,1,3,3,3-hexafluoropropan-2-yl 9-[2-(2,2-dimethylbutanoyloxy)acetyl]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-(2,2-dimethylbutanoyloxy)acetyl]oxy-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate (PubChem CID 58445766) has the molecular formula C24H28F6O11 and a molecular weight of 606.47 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 9-[2-(2,2-dimethylbutanoyloxy)acetyl]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-(2,2-dimethylbutanoyloxy)acetyl]oxy-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate
PubChem CID58445766
Molecular FormulaC24H28F6O11
Molecular Weight606.47 g/mol
Exact Mass606.15
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 9-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate
SMILESCCC(C)(C)C(=O)OCC(=O)OC1C(=O)OC2C3OC4(CCC(C(=O)OC(C(F)(F)F)C(F)(F)F)CC4)OC3OC12
InChIInChI=1S/C24H28F6O11/c1-4-21(2,3)20(34)35-9-11(31)36-14-12-13(37-17(14)33)15-18(38-12)41-22(40-15)7-5-10(6-8-22)16(32)39-19(23(25,26)27)24(28,29)30/h10,12-15,18-19H,4-9H2,1-3H3
InChIKeyQSASIFCXNNPVKO-UHFFFAOYSA-N
XLogP2.87
TPSA132.89 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.47
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 1,1,1,3,3,3-hexafluoropropan-2-yl 9-[2-(2,2-dimethylbutanoyloxy)acetyl]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-(2,2-dimethylbutanoyloxy)acetyl]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-(2,2-dimethylbutanoyloxy)acetyl]oxy-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate (CID 58445766) is 1,1,1,3,3,3-hexafluoropropan-2-yl 9-[2-(2,2-dimethylbutanoyloxy)acetyl]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-(2,2-dimethylbutanoyloxy)acetyl]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-(2,2-dimethylbutanoyloxy)acetyl]oxy-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate is CCC(C)(C)C(=O)OCC(=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-(2,2-dimethylbutanoyloxy)acetyl]oxy-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate?
The InChIKey is QSASIFCXNNPVKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F6O11/c1-4-21(2,3)20(34)35-9-11(31)36-14-12-13(37-17(14)33)15-18(38-12)41-22(40-15)7-5-10(6-8-22)16(32)39-19(23(25,26)27)24(28,29)30/h10,12-15,18-19H,4-9H2,1-3H3.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 9-[2-(2,2-dimethylbutanoyloxy)acetyl]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-(2,2-dimethylbutanoyloxy)acetyl]oxy-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate has a molecular weight of 606.47 g/mol, XLogP of 2.87, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 9-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate is sourced from PubChem (CID 58445766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).