[9-(1-ethoxyethoxy)-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-adamantane]-1'-yl] 2,2-difluoro-2-oxidoperoxysulfanylacetate

C22H27F2O12S- — CID 169026994

IUPAC[9-(1-ethoxyethoxy)-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-adamantane]-1'-yl] 2,2-difluoro-2-oxidoperoxysulfanylacetate
SMILESCCOC(C)OC1C(=O)OC2C3OC4(OC3OC12)C1CC2CC4CC(OC(=O)C(F)(F)SOO[O-])(C2)C1
InChIInChI=1S/C22H28F2O12S/c1-3-28-9(2)29-15-13-14(30-17(15)25)16-18(31-13)33-21(32-16)11-4-10-5-12(21)8-20(6-10,7-11)34-19(26)22(23,24)37-36-35-27/h9-16,18,27H,3-8H2,1-2H3/p-1
InChIKeyBSSCDCBVQHWRNL-UHFFFAOYSA-M
MW553.51 g/mol
LogP1.10
Rot. Bonds9

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

[9-(1-ethoxyethoxy)-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-adamantane]-1'-yl] 2,2-difluoro-2-oxidoperoxysulfanylacetate (PubChem CID 169026994) has the molecular formula C22H27F2O12S- and a molecular weight of 553.51 g/mol. Its IUPAC name is [9-(1-ethoxyethoxy)-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-adamantane]-1'-yl] 2,2-difluoro-2-oxidoperoxysulfanylacetate.

Molecular Properties

Compound Name[9-(1-ethoxyethoxy)-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-adamantane]-1'-yl] 2,2-difluoro-2-oxidoperoxysulfanylacetate
PubChem CID169026994
Molecular FormulaC22H27F2O12S-
Molecular Weight553.51 g/mol
Exact Mass553.12
IUPAC Name[9-(1-ethoxyethoxy)-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-adamantane]-1'-yl] 2,2-difluoro-2-oxidoperoxysulfanylacetate
SMILESCCOC(C)OC1C(=O)OC2C3OC4(OC3OC12)C1CC2CC4CC(OC(=O)C(F)(F)SOO[O-])(C2)C1
InChIInChI=1S/C22H28F2O12S/c1-3-28-9(2)29-15-13-14(30-17(15)25)16-18(31-13)33-21(32-16)11-4-10-5-12(21)8-20(6-10,7-11)34-19(26)22(23,24)37-36-35-27/h9-16,18,27H,3-8H2,1-2H3/p-1
InChIKeyBSSCDCBVQHWRNL-UHFFFAOYSA-M
XLogP1.10
TPSA140.27 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.51
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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 [9-(1-ethoxyethoxy)-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-adamantane]-1'-yl] 2,2-difluoro-2-oxidoperoxysulfanylacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [9-(1-ethoxyethoxy)-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-adamantane]-1'-yl] 2,2-difluoro-2-oxidoperoxysulfanylacetate?
The IUPAC name of [9-(1-ethoxyethoxy)-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-adamantane]-1'-yl] 2,2-difluoro-2-oxidoperoxysulfanylacetate (CID 169026994) is [9-(1-ethoxyethoxy)-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-adamantane]-1'-yl] 2,2-difluoro-2-oxidoperoxysulfanylacetate.
What is the SMILES notation for [9-(1-ethoxyethoxy)-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-adamantane]-1'-yl] 2,2-difluoro-2-oxidoperoxysulfanylacetate?
The canonical SMILES for [9-(1-ethoxyethoxy)-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-adamantane]-1'-yl] 2,2-difluoro-2-oxidoperoxysulfanylacetate is CCOC(C)OC1C(=O)OC2C3OC4(OC3OC12)C1CC2CC4CC(OC(=O)C(F)(F)SOO[O-])(C2)C1.
What is the InChIKey of [9-(1-ethoxyethoxy)-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-adamantane]-1'-yl] 2,2-difluoro-2-oxidoperoxysulfanylacetate?
The InChIKey is BSSCDCBVQHWRNL-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H28F2O12S/c1-3-28-9(2)29-15-13-14(30-17(15)25)16-18(31-13)33-21(32-16)11-4-10-5-12(21)8-20(6-10,7-11)34-19(26)22(23,24)37-36-35-27/h9-16,18,27H,3-8H2,1-2H3/p-1.
What are the key properties of [9-(1-ethoxyethoxy)-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-adamantane]-1'-yl] 2,2-difluoro-2-oxidoperoxysulfanylacetate?
[9-(1-ethoxyethoxy)-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-adamantane]-1'-yl] 2,2-difluoro-2-oxidoperoxysulfanylacetate has a molecular weight of 553.51 g/mol, XLogP of 1.10, 9 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [9-(1-ethoxyethoxy)-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-adamantane]-1'-yl] 2,2-difluoro-2-oxidoperoxysulfanylacetate is sourced from PubChem (CID 169026994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).