2-[4-tert-butyl-5-oxo-2-(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carbonyl)oxy-8-oxa-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonic acid

C29H35F6NO11S — CID 153488157

IUPAC2-[4-tert-butyl-5-oxo-2-(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carbonyl)oxy-8-oxa-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonic acid
SMILESCC(C)(C)N1C(=O)C2C3OC(C(OC(=O)C45CC6CC(C4)C4(OCC(F)(F)C(F)(F)CO4)C(C6)C5)C31)C2C(=O)OCC(F)(F)S(=O)(=O)O
InChIInChI=1S/C29H35F6NO11S/c1-24(2,3)36-17-18-15(21(36)37)16(22(38)43-11-28(34,35)48(40,41)42)19(46-18)20(17)47-23(39)25-6-12-4-13(7-25)29(14(5-12)8-25)44-9-26(30,31)27(32,33)10-45-29/h12-20H,4-11H2,1-3H3,(H,40,41,42)
InChIKeyVGGOGKVKSCYOLN-UHFFFAOYSA-N
MW719.65 g/mol
LogP2.78
Rot. Bonds6

About 2-[4-tert-butyl-5-oxo-2-(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carbonyl)oxy-8-oxa-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonic acid

2-[4-tert-butyl-5-oxo-2-(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carbonyl)oxy-8-oxa-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonic acid (PubChem CID 153488157) has the molecular formula C29H35F6NO11S and a molecular weight of 719.65 g/mol. Its IUPAC name is 2-[4-tert-butyl-5-oxo-2-(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carbonyl)oxy-8-oxa-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonic acid.

Molecular Properties

Compound Name2-[4-tert-butyl-5-oxo-2-(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carbonyl)oxy-8-oxa-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonic acid
PubChem CID153488157
Molecular FormulaC29H35F6NO11S
Molecular Weight719.65 g/mol
Exact Mass719.18
IUPAC Name2-[4-tert-butyl-5-oxo-2-(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carbonyl)oxy-8-oxa-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonic acid
SMILESCC(C)(C)N1C(=O)C2C3OC(C(OC(=O)C45CC6CC(C4)C4(OCC(F)(F)C(F)(F)CO4)C(C6)C5)C31)C2C(=O)OCC(F)(F)S(=O)(=O)O
InChIInChI=1S/C29H35F6NO11S/c1-24(2,3)36-17-18-15(21(36)37)16(22(38)43-11-28(34,35)48(40,41)42)19(46-18)20(17)47-23(39)25-6-12-4-13(7-25)29(14(5-12)8-25)44-9-26(30,31)27(32,33)10-45-29/h12-20H,4-11H2,1-3H3,(H,40,41,42)
InChIKeyVGGOGKVKSCYOLN-UHFFFAOYSA-N
XLogP2.78
TPSA154.97 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500719.65
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[4-tert-butyl-5-oxo-2-(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carbonyl)oxy-8-oxa-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonic acid with MolForge

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Related Compounds

2-(2-acetyloxy-4-tert-butyl-5-oxo-8-oxa-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1-difluoroethanesulfonic acid
CID 153488187
2-[4-tert-butyl-2-(naphthalene-2-carbonyloxy)-5-oxo-8-oxa-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonic acid
CID 153488229
2-[2-(adamantane-1-carbonyloxy)-4-(2,2-dimethylpropanoyl)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonic acid
CID 153487963
2-[4-acetyl-5-oxo-2-(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carbonyl)oxy-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid
CID 146557872
2-[5,5-bis[(2,2,2-trifluoroacetyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-1'-carbonyl]oxy-1,1-difluoroethanesulfonic acid
CID 118265137
2-[4-tert-butyl-2-(2-methylpropanoyloxy)-5-oxo-8-thia-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonic acid
CID 153488059
1,1,2-trifluoro-4-(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carbonyl)oxybutane-1-sulfonic acid
CID 170545452
2-[5,5-bis[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-1'-carbonyl]oxy-1,1-difluoroethanesulfonic acid
CID 118910564
2-[4-(adamantane-1-carbonyloxymethyl)spiro[1,3-dioxolane-2,4'-adamantane]-1'-carbonyl]oxy-1,1-difluoroethanesulfonic acid
CID 118910579
2-[4-tert-butyl-2-(naphthalene-2-carbonyloxy)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonic acid
CID 153488231
[1'-(2,2-difluoropropoxycarbonyl)spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate
CID 118909104
2,2-difluoropropyl spiro[1,3-dioxane-2,4'-adamantane]-1'-carboxylate
CID 121401572

Frequently Asked Questions

What is the IUPAC name of 2-[4-tert-butyl-5-oxo-2-(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carbonyl)oxy-8-oxa-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonic acid?
The IUPAC name of 2-[4-tert-butyl-5-oxo-2-(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carbonyl)oxy-8-oxa-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonic acid (CID 153488157) is 2-[4-tert-butyl-5-oxo-2-(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carbonyl)oxy-8-oxa-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonic acid.
What is the SMILES notation for 2-[4-tert-butyl-5-oxo-2-(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carbonyl)oxy-8-oxa-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonic acid?
The canonical SMILES for 2-[4-tert-butyl-5-oxo-2-(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carbonyl)oxy-8-oxa-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonic acid is CC(C)(C)N1C(=O)C2C3OC(C(OC(=O)C45CC6CC(C4)C4(OCC(F)(F)C(F)(F)CO4)C(C6)C5)C31)C2C(=O)OCC(F)(F)S(=O)(=O)O.
What is the InChIKey of 2-[4-tert-butyl-5-oxo-2-(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carbonyl)oxy-8-oxa-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonic acid?
The InChIKey is VGGOGKVKSCYOLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F6NO11S/c1-24(2,3)36-17-18-15(21(36)37)16(22(38)43-11-28(34,35)48(40,41)42)19(46-18)20(17)47-23(39)25-6-12-4-13(7-25)29(14(5-12)8-25)44-9-26(30,31)27(32,33)10-45-29/h12-20H,4-11H2,1-3H3,(H,40,41,42).
What are the key properties of 2-[4-tert-butyl-5-oxo-2-(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carbonyl)oxy-8-oxa-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonic acid?
2-[4-tert-butyl-5-oxo-2-(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carbonyl)oxy-8-oxa-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonic acid has a molecular weight of 719.65 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-tert-butyl-5-oxo-2-(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carbonyl)oxy-8-oxa-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonic acid is sourced from PubChem (CID 153488157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).