1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 3-O-(1,1,1-trifluoropropan-2-yl) 2-[[9-(2,2-dimethylbutanoyloxy)-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl]methyl]propanedioate

C24H27F9O11 — CID 58445712

IUPAC1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 3-O-(1,1,1-trifluoropropan-2-yl) 2-[[9-(2,2-dimethylbutanoyloxy)-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl]methyl]propanedioate
SMILESCCC(C)(C)C(=O)OC1C(=O)OC2C3OC(C)(CC(C(=O)OC(C)C(F)(F)F)C(=O)OC(C(F)(F)F)C(F)(F)F)OC3OC12
InChIInChI=1S/C24H27F9O11/c1-6-20(3,4)19(37)41-12-10-11(39-16(12)36)13-17(40-10)44-21(5,43-13)7-9(14(34)38-8(2)22(25,26)27)15(35)42-18(23(28,29)30)24(31,32)33/h8-13,17-18H,6-7H2,1-5H3
InChIKeyJZOVCIMMDZSVGL-UHFFFAOYSA-N
MW662.45 g/mol
LogP3.65
Rot. Bonds9

About 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 3-O-(1,1,1-trifluoropropan-2-yl) 2-[[9-(2,2-dimethylbutanoyloxy)-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl]methyl]propanedioate

1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 3-O-(1,1,1-trifluoropropan-2-yl) 2-[[9-(2,2-dimethylbutanoyloxy)-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl]methyl]propanedioate (PubChem CID 58445712) has the molecular formula C24H27F9O11 and a molecular weight of 662.45 g/mol. Its IUPAC name is 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 3-O-(1,1,1-trifluoropropan-2-yl) 2-[[9-(2,2-dimethylbutanoyloxy)-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl]methyl]propanedioate.

Molecular Properties

Compound Name1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 3-O-(1,1,1-trifluoropropan-2-yl) 2-[[9-(2,2-dimethylbutanoyloxy)-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl]methyl]propanedioate
PubChem CID58445712
Molecular FormulaC24H27F9O11
Molecular Weight662.45 g/mol
Exact Mass662.14
IUPAC Name1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 3-O-(1,1,1-trifluoropropan-2-yl) 2-[[9-(2,2-dimethylbutanoyloxy)-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl]methyl]propanedioate
SMILESCCC(C)(C)C(=O)OC1C(=O)OC2C3OC(C)(CC(C(=O)OC(C)C(F)(F)F)C(=O)OC(C(F)(F)F)C(F)(F)F)OC3OC12
InChIInChI=1S/C24H27F9O11/c1-6-20(3,4)19(37)41-12-10-11(39-16(12)36)13-17(40-10)44-21(5,43-13)7-9(14(34)38-8(2)22(25,26)27)15(35)42-18(23(28,29)30)24(31,32)33/h8-13,17-18H,6-7H2,1-5H3
InChIKeyJZOVCIMMDZSVGL-UHFFFAOYSA-N
XLogP3.65
TPSA132.89 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.45
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 3-O-(1,1,1-trifluoropropan-2-yl) 2-[[9-(2,2-dimethylbutanoyloxy)-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl]methyl]propanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 3-O-(1,1,1-trifluoropropan-2-yl) 2-[[9-(2,2-dimethylbutanoyloxy)-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl]methyl]propanedioate?
The IUPAC name of 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 3-O-(1,1,1-trifluoropropan-2-yl) 2-[[9-(2,2-dimethylbutanoyloxy)-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl]methyl]propanedioate (CID 58445712) is 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 3-O-(1,1,1-trifluoropropan-2-yl) 2-[[9-(2,2-dimethylbutanoyloxy)-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl]methyl]propanedioate.
What is the SMILES notation for 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 3-O-(1,1,1-trifluoropropan-2-yl) 2-[[9-(2,2-dimethylbutanoyloxy)-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl]methyl]propanedioate?
The canonical SMILES for 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 3-O-(1,1,1-trifluoropropan-2-yl) 2-[[9-(2,2-dimethylbutanoyloxy)-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl]methyl]propanedioate is CCC(C)(C)C(=O)OC1C(=O)OC2C3OC(C)(CC(C(=O)OC(C)C(F)(F)F)C(=O)OC(C(F)(F)F)C(F)(F)F)OC3OC12.
What is the InChIKey of 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 3-O-(1,1,1-trifluoropropan-2-yl) 2-[[9-(2,2-dimethylbutanoyloxy)-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl]methyl]propanedioate?
The InChIKey is JZOVCIMMDZSVGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F9O11/c1-6-20(3,4)19(37)41-12-10-11(39-16(12)36)13-17(40-10)44-21(5,43-13)7-9(14(34)38-8(2)22(25,26)27)15(35)42-18(23(28,29)30)24(31,32)33/h8-13,17-18H,6-7H2,1-5H3.
What are the key properties of 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 3-O-(1,1,1-trifluoropropan-2-yl) 2-[[9-(2,2-dimethylbutanoyloxy)-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl]methyl]propanedioate?
1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 3-O-(1,1,1-trifluoropropan-2-yl) 2-[[9-(2,2-dimethylbutanoyloxy)-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl]methyl]propanedioate has a molecular weight of 662.45 g/mol, XLogP of 3.65, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 3-O-(1,1,1-trifluoropropan-2-yl) 2-[[9-(2,2-dimethylbutanoyloxy)-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl]methyl]propanedioate is sourced from PubChem (CID 58445712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).