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

C14H16F2O10S — CID 58021682

IUPAC(10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclohexane]-9-yl) 2,2-difluoro-2-(trioxidanylsulfanyl)acetate
SMILESO=C1OC2C3OC4(CCCCC4)OC3OC2C1OC(=O)C(F)(F)SOOO
InChIInChI=1S/C14H16F2O10S/c15-14(16,27-26-25-19)12(18)22-8-6-7(20-10(8)17)9-11(21-6)24-13(23-9)4-2-1-3-5-13/h6-9,11,19H,1-5H2
InChIKeyGYADJFDKRVKSQZ-UHFFFAOYSA-N
MW414.34 g/mol
LogP1.29
Rot. Bonds5

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

(10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclohexane]-9-yl) 2,2-difluoro-2-(trioxidanylsulfanyl)acetate (PubChem CID 58021682) has the molecular formula C14H16F2O10S and a molecular weight of 414.34 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-difluoro-2-(trioxidanylsulfanyl)acetate.

Molecular Properties

Compound Name(10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclohexane]-9-yl) 2,2-difluoro-2-(trioxidanylsulfanyl)acetate
PubChem CID58021682
Molecular FormulaC14H16F2O10S
Molecular Weight414.34 g/mol
Exact Mass414.04
IUPAC Name(10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclohexane]-9-yl) 2,2-difluoro-2-(trioxidanylsulfanyl)acetate
SMILESO=C1OC2C3OC4(CCCCC4)OC3OC2C1OC(=O)C(F)(F)SOOO
InChIInChI=1S/C14H16F2O10S/c15-14(16,27-26-25-19)12(18)22-8-6-7(20-10(8)17)9-11(21-6)24-13(23-9)4-2-1-3-5-13/h6-9,11,19H,1-5H2
InChIKeyGYADJFDKRVKSQZ-UHFFFAOYSA-N
XLogP1.29
TPSA118.98 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.34
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze (10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclohexane]-9-yl) 2,2-difluoro-2-(trioxidanylsulfanyl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,2R,6R,8S,9R)-4,4-dimethyl-9-(trifluoromethoxy)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one
CID 138980615
(10-Oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclohexane]-9-yl) 2,2-difluoroacetate
CID 58436007
(10-Oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclohexane]-9-yl) 2,2-difluoropropanoate
CID 71263568
1,1-Difluoro-2-oxo-2-(10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclohexane]-9-yl)oxyethanesulfonic acid
CID 88902110
2-[(4,4-Dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl)oxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 117624574
[(1S,2R,6R,8S,9S)-4-(2-methoxy-2-oxoethyl)-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-difluoropropanoate
CID 118566847
1,1-difluoro-2-[[(1S,2R,6R,8S,9S)-4-(2-methoxy-2-oxoethyl)-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl]oxy]-2-oxoethanesulfonic acid
CID 118569884
(10-Oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-yl) 2,2-difluoropropanoate
CID 130374799
(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
1,1-Difluoro-2-(9-hydroxy-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-yl)oxy-2-oxoethanesulfonic acid
CID 130375783
1,1-Difluoro-2-oxo-2-(10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-yl)oxyethanesulfonic acid
CID 130375784
2-[(4,4-Dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl)oxy]-1,1-difluoro-2-oxoethanesulfonate
CID 140639447

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-difluoro-2-(trioxidanylsulfanyl)acetate?
The IUPAC name of (10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclohexane]-9-yl) 2,2-difluoro-2-(trioxidanylsulfanyl)acetate (CID 58021682) is (10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclohexane]-9-yl) 2,2-difluoro-2-(trioxidanylsulfanyl)acetate.
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-difluoro-2-(trioxidanylsulfanyl)acetate?
The canonical SMILES for (10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclohexane]-9-yl) 2,2-difluoro-2-(trioxidanylsulfanyl)acetate is O=C1OC2C3OC4(CCCCC4)OC3OC2C1OC(=O)C(F)(F)SOOO.
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-difluoro-2-(trioxidanylsulfanyl)acetate?
The InChIKey is GYADJFDKRVKSQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2O10S/c15-14(16,27-26-25-19)12(18)22-8-6-7(20-10(8)17)9-11(21-6)24-13(23-9)4-2-1-3-5-13/h6-9,11,19H,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-difluoro-2-(trioxidanylsulfanyl)acetate?
(10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclohexane]-9-yl) 2,2-difluoro-2-(trioxidanylsulfanyl)acetate has a molecular weight of 414.34 g/mol, XLogP of 1.29, 5 rotatable bonds, 1 hydrogen bond donors, and 11 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-difluoro-2-(trioxidanylsulfanyl)acetate is sourced from PubChem (CID 58021682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).