1,1,1,3,3,3-hexafluoropropan-2-yl 6-methyl-7-oxospiro[4,5,5a,6,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-g][1]benzofuran-2,4'-cyclohexane]-1'-carboxylate

C19H22F6O6 — CID 126494402

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 6-methyl-7-oxospiro[4,5,5a,6,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-g][1]benzofuran-2,4'-cyclohexane]-1'-carboxylate
SMILESCC1C(=O)OC2C1CCC1OC3(CCC(C(=O)OC(C(F)(F)F)C(F)(F)F)CC3)OC12
InChIInChI=1S/C19H22F6O6/c1-8-10-2-3-11-13(12(10)28-14(8)26)31-17(30-11)6-4-9(5-7-17)15(27)29-16(18(20,21)22)19(23,24)25/h8-13,16H,2-7H2,1H3
InChIKeyCTZLAAIHKUVGQQ-UHFFFAOYSA-N
MW460.37 g/mol
LogP3.66
Rot. Bonds2

About 1,1,1,3,3,3-hexafluoropropan-2-yl 6-methyl-7-oxospiro[4,5,5a,6,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-g][1]benzofuran-2,4'-cyclohexane]-1'-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 6-methyl-7-oxospiro[4,5,5a,6,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-g][1]benzofuran-2,4'-cyclohexane]-1'-carboxylate (PubChem CID 126494402) has the molecular formula C19H22F6O6 and a molecular weight of 460.37 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 6-methyl-7-oxospiro[4,5,5a,6,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-g][1]benzofuran-2,4'-cyclohexane]-1'-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 6-methyl-7-oxospiro[4,5,5a,6,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-g][1]benzofuran-2,4'-cyclohexane]-1'-carboxylate
PubChem CID126494402
Molecular FormulaC19H22F6O6
Molecular Weight460.37 g/mol
Exact Mass460.13
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 6-methyl-7-oxospiro[4,5,5a,6,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-g][1]benzofuran-2,4'-cyclohexane]-1'-carboxylate
SMILESCC1C(=O)OC2C1CCC1OC3(CCC(C(=O)OC(C(F)(F)F)C(F)(F)F)CC3)OC12
InChIInChI=1S/C19H22F6O6/c1-8-10-2-3-11-13(12(10)28-14(8)26)31-17(30-11)6-4-9(5-7-17)15(27)29-16(18(20,21)22)19(23,24)25/h8-13,16H,2-7H2,1H3
InChIKeyCTZLAAIHKUVGQQ-UHFFFAOYSA-N
XLogP3.66
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.37
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1,1,1,3,3,3-hexafluoropropan-2-yl 6-methyl-7-oxospiro[4,5,5a,6,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-g][1]benzofuran-2,4'-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 6-methyl-7-oxospiro[4,5,5a,6,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-g][1]benzofuran-2,4'-cyclohexane]-1'-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 6-methyl-7-oxospiro[4,5,5a,6,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-g][1]benzofuran-2,4'-cyclohexane]-1'-carboxylate (CID 126494402) is 1,1,1,3,3,3-hexafluoropropan-2-yl 6-methyl-7-oxospiro[4,5,5a,6,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-g][1]benzofuran-2,4'-cyclohexane]-1'-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 6-methyl-7-oxospiro[4,5,5a,6,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-g][1]benzofuran-2,4'-cyclohexane]-1'-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 6-methyl-7-oxospiro[4,5,5a,6,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-g][1]benzofuran-2,4'-cyclohexane]-1'-carboxylate is CC1C(=O)OC2C1CCC1OC3(CCC(C(=O)OC(C(F)(F)F)C(F)(F)F)CC3)OC12.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 6-methyl-7-oxospiro[4,5,5a,6,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-g][1]benzofuran-2,4'-cyclohexane]-1'-carboxylate?
The InChIKey is CTZLAAIHKUVGQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F6O6/c1-8-10-2-3-11-13(12(10)28-14(8)26)31-17(30-11)6-4-9(5-7-17)15(27)29-16(18(20,21)22)19(23,24)25/h8-13,16H,2-7H2,1H3.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 6-methyl-7-oxospiro[4,5,5a,6,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-g][1]benzofuran-2,4'-cyclohexane]-1'-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 6-methyl-7-oxospiro[4,5,5a,6,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-g][1]benzofuran-2,4'-cyclohexane]-1'-carboxylate has a molecular weight of 460.37 g/mol, XLogP of 3.66, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 6-methyl-7-oxospiro[4,5,5a,6,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-g][1]benzofuran-2,4'-cyclohexane]-1'-carboxylate is sourced from PubChem (CID 126494402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).