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

C25H34F6O8 — CID 58040823

IUPAC(4'-tert-butyl-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclohexane]-9-yl) 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-2-methylbutanoate
SMILESCCC(C)(COC(C(F)(F)F)C(F)(F)F)C(=O)OC1C(=O)OC2C3OC4(CCC(C(C)(C)C)CC4)OC3OC12
InChIInChI=1S/C25H34F6O8/c1-6-22(5,11-34-19(24(26,27)28)25(29,30)31)20(33)37-15-13-14(35-17(15)32)16-18(36-13)39-23(38-16)9-7-12(8-10-23)21(2,3)4/h12-16,18-19H,6-11H2,1-5H3
InChIKeyZRURBZPVCWTLHY-UHFFFAOYSA-N
MW576.53 g/mol
LogP4.82
Rot. Bonds6

About (4'-tert-butyl-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclohexane]-9-yl) 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-2-methylbutanoate

(4'-tert-butyl-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclohexane]-9-yl) 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-2-methylbutanoate (PubChem CID 58040823) has the molecular formula C25H34F6O8 and a molecular weight of 576.53 g/mol. Its IUPAC name is (4'-tert-butyl-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclohexane]-9-yl) 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-2-methylbutanoate.

Molecular Properties

Compound Name(4'-tert-butyl-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclohexane]-9-yl) 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-2-methylbutanoate
PubChem CID58040823
Molecular FormulaC25H34F6O8
Molecular Weight576.53 g/mol
Exact Mass576.22
IUPAC Name(4'-tert-butyl-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclohexane]-9-yl) 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-2-methylbutanoate
SMILESCCC(C)(COC(C(F)(F)F)C(F)(F)F)C(=O)OC1C(=O)OC2C3OC4(CCC(C(C)(C)C)CC4)OC3OC12
InChIInChI=1S/C25H34F6O8/c1-6-22(5,11-34-19(24(26,27)28)25(29,30)31)20(33)37-15-13-14(35-17(15)32)16-18(36-13)39-23(38-16)9-7-12(8-10-23)21(2,3)4/h12-16,18-19H,6-11H2,1-5H3
InChIKeyZRURBZPVCWTLHY-UHFFFAOYSA-N
XLogP4.82
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.53
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (4'-tert-butyl-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclohexane]-9-yl) 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-2-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4'-tert-butyl-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclohexane]-9-yl) 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-2-methylbutanoate?
The IUPAC name of (4'-tert-butyl-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclohexane]-9-yl) 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-2-methylbutanoate (CID 58040823) is (4'-tert-butyl-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclohexane]-9-yl) 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-2-methylbutanoate.
What is the SMILES notation for (4'-tert-butyl-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclohexane]-9-yl) 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-2-methylbutanoate?
The canonical SMILES for (4'-tert-butyl-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclohexane]-9-yl) 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-2-methylbutanoate is CCC(C)(COC(C(F)(F)F)C(F)(F)F)C(=O)OC1C(=O)OC2C3OC4(CCC(C(C)(C)C)CC4)OC3OC12.
What is the InChIKey of (4'-tert-butyl-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclohexane]-9-yl) 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-2-methylbutanoate?
The InChIKey is ZRURBZPVCWTLHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34F6O8/c1-6-22(5,11-34-19(24(26,27)28)25(29,30)31)20(33)37-15-13-14(35-17(15)32)16-18(36-13)39-23(38-16)9-7-12(8-10-23)21(2,3)4/h12-16,18-19H,6-11H2,1-5H3.
What are the key properties of (4'-tert-butyl-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclohexane]-9-yl) 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-2-methylbutanoate?
(4'-tert-butyl-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclohexane]-9-yl) 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-2-methylbutanoate has a molecular weight of 576.53 g/mol, XLogP of 4.82, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4'-tert-butyl-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclohexane]-9-yl) 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-2-methylbutanoate is sourced from PubChem (CID 58040823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).