(10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclohexane]-9-yl) 2,2-difluoroacetate

C14H16F2O7 — CID 58436007

IUPAC(10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclohexane]-9-yl) 2,2-difluoroacetate
SMILESO=C(OC1C(=O)OC2C3OC4(CCCCC4)OC3OC12)C(F)F
InChIInChI=1S/C14H16F2O7/c15-10(16)12(18)20-8-6-7(19-11(8)17)9-13(21-6)23-14(22-9)4-2-1-3-5-14/h6-10,13H,1-5H2
InChIKeyOWTCXOQZLBLNBN-UHFFFAOYSA-N
MW334.27 g/mol
LogP0.89
Rot. Bonds2

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

(10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclohexane]-9-yl) 2,2-difluoroacetate (PubChem CID 58436007) has the molecular formula C14H16F2O7 and a molecular weight of 334.27 g/mol. Its IUPAC name is (10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclohexane]-9-yl) 2,2-difluoroacetate.

Molecular Properties

Compound Name(10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclohexane]-9-yl) 2,2-difluoroacetate
PubChem CID58436007
Molecular FormulaC14H16F2O7
Molecular Weight334.27 g/mol
Exact Mass334.09
IUPAC Name(10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclohexane]-9-yl) 2,2-difluoroacetate
SMILESO=C(OC1C(=O)OC2C3OC4(CCCCC4)OC3OC12)C(F)F
InChIInChI=1S/C14H16F2O7/c15-10(16)12(18)20-8-6-7(19-11(8)17)9-13(21-6)23-14(22-9)4-2-1-3-5-14/h6-10,13H,1-5H2
InChIKeyOWTCXOQZLBLNBN-UHFFFAOYSA-N
XLogP0.89
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.27
LogP ≤ 50.89
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-4,1'-cyclohexane]-9-yl) 2,2-difluoroacetate?
The IUPAC name of (10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclohexane]-9-yl) 2,2-difluoroacetate (CID 58436007) is (10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclohexane]-9-yl) 2,2-difluoroacetate.
What is the SMILES notation for (10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclohexane]-9-yl) 2,2-difluoroacetate?
The canonical SMILES for (10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclohexane]-9-yl) 2,2-difluoroacetate is O=C(OC1C(=O)OC2C3OC4(CCCCC4)OC3OC12)C(F)F.
What is the InChIKey of (10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclohexane]-9-yl) 2,2-difluoroacetate?
The InChIKey is OWTCXOQZLBLNBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2O7/c15-10(16)12(18)20-8-6-7(19-11(8)17)9-13(21-6)23-14(22-9)4-2-1-3-5-14/h6-10,13H,1-5H2.
What are the key properties of (10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclohexane]-9-yl) 2,2-difluoroacetate?
(10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclohexane]-9-yl) 2,2-difluoroacetate has a molecular weight of 334.27 g/mol, XLogP of 0.89, 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-4,1'-cyclohexane]-9-yl) 2,2-difluoroacetate is sourced from PubChem (CID 58436007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).