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

C15H18F2O8 — CID 130374801

IUPAC(9-hydroxy-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)OC1OC3C(O)C(=O)OC3C1O2
InChIInChI=1S/C15H18F2O8/c1-14(16,17)13(20)21-6-2-4-15(5-3-6)24-10-9-8(23-12(10)25-15)7(18)11(19)22-9/h6-10,12,18H,2-5H2,1H3
InChIKeyDHMOHDKFOIQEHI-UHFFFAOYSA-N
MW364.30 g/mol
LogP0.25
Rot. Bonds2

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

(9-hydroxy-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-yl) 2,2-difluoropropanoate (PubChem CID 130374801) has the molecular formula C15H18F2O8 and a molecular weight of 364.30 g/mol. Its IUPAC name is (9-hydroxy-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(9-hydroxy-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-yl) 2,2-difluoropropanoate
PubChem CID130374801
Molecular FormulaC15H18F2O8
Molecular Weight364.30 g/mol
Exact Mass364.10
IUPAC Name(9-hydroxy-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)OC1OC3C(O)C(=O)OC3C1O2
InChIInChI=1S/C15H18F2O8/c1-14(16,17)13(20)21-6-2-4-15(5-3-6)24-10-9-8(23-12(10)25-15)7(18)11(19)22-9/h6-10,12,18H,2-5H2,1H3
InChIKeyDHMOHDKFOIQEHI-UHFFFAOYSA-N
XLogP0.25
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.30
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (9-hydroxy-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 (9-hydroxy-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-yl) 2,2-difluoropropanoate (CID 130374801) is (9-hydroxy-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 (9-hydroxy-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 (9-hydroxy-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)OC1OC3C(O)C(=O)OC3C1O2.
What is the InChIKey of (9-hydroxy-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-yl) 2,2-difluoropropanoate?
The InChIKey is DHMOHDKFOIQEHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F2O8/c1-14(16,17)13(20)21-6-2-4-15(5-3-6)24-10-9-8(23-12(10)25-15)7(18)11(19)22-9/h6-10,12,18H,2-5H2,1H3.
What are the key properties of (9-hydroxy-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-yl) 2,2-difluoropropanoate?
(9-hydroxy-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 364.30 g/mol, XLogP of 0.25, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (9-hydroxy-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 130374801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).