(10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-yl) 2,2-difluoropropanoate

C15H18F2O7 — CID 130374799

IUPAC(10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-yl) 2,2-difluoropropanoate
SMILESCC(F)(F)C(=O)OC1CCC2(CC1)OC1OC3CC(=O)OC3C1O2
InChIInChI=1S/C15H18F2O7/c1-14(16,17)13(19)20-7-2-4-15(5-3-7)23-11-10-8(6-9(18)22-10)21-12(11)24-15/h7-8,10-12H,2-6H2,1H3
InChIKeyRYJQEKFBNXUHMQ-UHFFFAOYSA-N
MW348.30 g/mol
LogP1.28
Rot. Bonds2

About (10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-yl) 2,2-difluoropropanoate

(10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-yl) 2,2-difluoropropanoate (PubChem CID 130374799) has the molecular formula C15H18F2O7 and a molecular weight of 348.30 g/mol. Its IUPAC name is (10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-yl) 2,2-difluoropropanoate.

Molecular Properties

Compound Name(10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-yl) 2,2-difluoropropanoate
PubChem CID130374799
Molecular FormulaC15H18F2O7
Molecular Weight348.30 g/mol
Exact Mass348.10
IUPAC Name(10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-yl) 2,2-difluoropropanoate
SMILESCC(F)(F)C(=O)OC1CCC2(CC1)OC1OC3CC(=O)OC3C1O2
InChIInChI=1S/C15H18F2O7/c1-14(16,17)13(19)20-7-2-4-15(5-3-7)23-11-10-8(6-9(18)22-10)21-12(11)24-15/h7-8,10-12H,2-6H2,1H3
InChIKeyRYJQEKFBNXUHMQ-UHFFFAOYSA-N
XLogP1.28
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.30
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-yl) 2,2-difluoropropanoate?
The IUPAC name of (10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-yl) 2,2-difluoropropanoate (CID 130374799) is (10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-yl) 2,2-difluoropropanoate.
What is the SMILES notation for (10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-yl) 2,2-difluoropropanoate?
The canonical SMILES for (10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-yl) 2,2-difluoropropanoate is CC(F)(F)C(=O)OC1CCC2(CC1)OC1OC3CC(=O)OC3C1O2.
What is the InChIKey of (10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-yl) 2,2-difluoropropanoate?
The InChIKey is RYJQEKFBNXUHMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F2O7/c1-14(16,17)13(19)20-7-2-4-15(5-3-7)23-11-10-8(6-9(18)22-10)21-12(11)24-15/h7-8,10-12H,2-6H2,1H3.
What are the key properties of (10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-yl) 2,2-difluoropropanoate?
(10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-yl) 2,2-difluoropropanoate has a molecular weight of 348.30 g/mol, XLogP of 1.28, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-yl) 2,2-difluoropropanoate is sourced from PubChem (CID 130374799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).