1,1-difluoro-2-[6-(methoxymethoxy)-4-oxospiro[6,6a-dihydro-3aH-[1,3]dithiolo[4,5-c]furan-2,4'-adamantane]-1'-yl]oxy-2-oxoethanesulfonic acid

C18H22F2O9S3 — CID 130375723

IUPAC1,1-difluoro-2-[6-(methoxymethoxy)-4-oxospiro[6,6a-dihydro-3aH-[1,3]dithiolo[4,5-c]furan-2,4'-adamantane]-1'-yl]oxy-2-oxoethanesulfonic acid
SMILESCOCOC1OC(=O)C2SC3(SC12)C1CC2CC3CC(OC(=O)C(F)(F)S(=O)(=O)O)(C2)C1
InChIInChI=1S/C18H22F2O9S3/c1-26-7-27-14-12-11(13(21)28-14)30-17(31-12)9-2-8-3-10(17)6-16(4-8,5-9)29-15(22)18(19,20)32(23,24)25/h8-12,14H,2-7H2,1H3,(H,23,24,25)
InChIKeyUPRMNVUJRWIYFR-UHFFFAOYSA-N
MW516.56 g/mol
LogP2.01
Rot. Bonds6

About 1,1-difluoro-2-[6-(methoxymethoxy)-4-oxospiro[6,6a-dihydro-3aH-[1,3]dithiolo[4,5-c]furan-2,4'-adamantane]-1'-yl]oxy-2-oxoethanesulfonic acid

1,1-difluoro-2-[6-(methoxymethoxy)-4-oxospiro[6,6a-dihydro-3aH-[1,3]dithiolo[4,5-c]furan-2,4'-adamantane]-1'-yl]oxy-2-oxoethanesulfonic acid (PubChem CID 130375723) has the molecular formula C18H22F2O9S3 and a molecular weight of 516.56 g/mol. Its IUPAC name is 1,1-difluoro-2-[6-(methoxymethoxy)-4-oxospiro[6,6a-dihydro-3aH-[1,3]dithiolo[4,5-c]furan-2,4'-adamantane]-1'-yl]oxy-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-[6-(methoxymethoxy)-4-oxospiro[6,6a-dihydro-3aH-[1,3]dithiolo[4,5-c]furan-2,4'-adamantane]-1'-yl]oxy-2-oxoethanesulfonic acid
PubChem CID130375723
Molecular FormulaC18H22F2O9S3
Molecular Weight516.56 g/mol
Exact Mass516.04
IUPAC Name1,1-difluoro-2-[6-(methoxymethoxy)-4-oxospiro[6,6a-dihydro-3aH-[1,3]dithiolo[4,5-c]furan-2,4'-adamantane]-1'-yl]oxy-2-oxoethanesulfonic acid
SMILESCOCOC1OC(=O)C2SC3(SC12)C1CC2CC3CC(OC(=O)C(F)(F)S(=O)(=O)O)(C2)C1
InChIInChI=1S/C18H22F2O9S3/c1-26-7-27-14-12-11(13(21)28-14)30-17(31-12)9-2-8-3-10(17)6-16(4-8,5-9)29-15(22)18(19,20)32(23,24)25/h8-12,14H,2-7H2,1H3,(H,23,24,25)
InChIKeyUPRMNVUJRWIYFR-UHFFFAOYSA-N
XLogP2.01
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.56
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1,1-difluoro-2-[6-(methoxymethoxy)-4-oxospiro[6,6a-dihydro-3aH-[1,3]dithiolo[4,5-c]furan-2,4'-adamantane]-1'-yl]oxy-2-oxoethanesulfonic acid with MolForge

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Related Compounds

2-(9-acetyloxy-11-oxospiro[7,10-dioxa-3,5-dithiatricyclo[6.3.0.02,6]undecane-4,4'-adamantane]-1'-yl)oxy-1,1-difluoro-2-oxoethanesulfonic acid
CID 130375584
1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxycarbonyloxymethoxy]ethanesulfonic acid
CID 155235987
2-[3-(1-adamantyloxy)-2-hydroxy-2-methyl-3-oxopropoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 89409804
1,1-difluoro-2-[3-hydroxy-3-methyl-4-oxo-4-[(4-oxo-1-adamantyl)oxy]butan-2-yl]oxy-2-oxoethanesulfonic acid
CID 89409803
[9-(1-ethoxyethoxy)-10-oxospiro[7,11-dioxa-3,5-dithiatricyclo[6.3.0.02,6]undecane-4,4'-adamantane]-1'-yl] 2,2-difluoropropanoate
CID 130374827
2-[2-[5,5-bis(hydroxymethyl)spiro[1,3-dithiane-2,4'-adamantane]-1'-yl]oxy-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 118265591
1,1-difluoro-2-oxo-2-(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl)oxyethanesulfonate
CID 156674857
2-[5,5-bis(hydroxymethyl)spiro[1,3-dithiane-2,4'-adamantane]-1'-yl]oxycarbonyl-1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid
CID 118265580
1-(1-adamantyloxy)-2-fluoro-1-oxobutane-2-sulfonic acid
CID 121382069
(4-oxo-1-adamantyl) 2-[bis[[1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl]sulfonyl]methylsulfonyl]-2,2-difluoroacetate
CID 58122767
spiro[1,3-dithiolane-2,4'-adamantane]-1'-yl 2-fluoro-2-methylpropanoate
CID 58108123
2-[5,5-bis[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-1'-yl]oxy-1,1-difluoro-2-oxoethanesulfonate
CID 169027002

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[6-(methoxymethoxy)-4-oxospiro[6,6a-dihydro-3aH-[1,3]dithiolo[4,5-c]furan-2,4'-adamantane]-1'-yl]oxy-2-oxoethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-[6-(methoxymethoxy)-4-oxospiro[6,6a-dihydro-3aH-[1,3]dithiolo[4,5-c]furan-2,4'-adamantane]-1'-yl]oxy-2-oxoethanesulfonic acid (CID 130375723) is 1,1-difluoro-2-[6-(methoxymethoxy)-4-oxospiro[6,6a-dihydro-3aH-[1,3]dithiolo[4,5-c]furan-2,4'-adamantane]-1'-yl]oxy-2-oxoethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-[6-(methoxymethoxy)-4-oxospiro[6,6a-dihydro-3aH-[1,3]dithiolo[4,5-c]furan-2,4'-adamantane]-1'-yl]oxy-2-oxoethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-[6-(methoxymethoxy)-4-oxospiro[6,6a-dihydro-3aH-[1,3]dithiolo[4,5-c]furan-2,4'-adamantane]-1'-yl]oxy-2-oxoethanesulfonic acid is COCOC1OC(=O)C2SC3(SC12)C1CC2CC3CC(OC(=O)C(F)(F)S(=O)(=O)O)(C2)C1.
What is the InChIKey of 1,1-difluoro-2-[6-(methoxymethoxy)-4-oxospiro[6,6a-dihydro-3aH-[1,3]dithiolo[4,5-c]furan-2,4'-adamantane]-1'-yl]oxy-2-oxoethanesulfonic acid?
The InChIKey is UPRMNVUJRWIYFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F2O9S3/c1-26-7-27-14-12-11(13(21)28-14)30-17(31-12)9-2-8-3-10(17)6-16(4-8,5-9)29-15(22)18(19,20)32(23,24)25/h8-12,14H,2-7H2,1H3,(H,23,24,25).
What are the key properties of 1,1-difluoro-2-[6-(methoxymethoxy)-4-oxospiro[6,6a-dihydro-3aH-[1,3]dithiolo[4,5-c]furan-2,4'-adamantane]-1'-yl]oxy-2-oxoethanesulfonic acid?
1,1-difluoro-2-[6-(methoxymethoxy)-4-oxospiro[6,6a-dihydro-3aH-[1,3]dithiolo[4,5-c]furan-2,4'-adamantane]-1'-yl]oxy-2-oxoethanesulfonic acid has a molecular weight of 516.56 g/mol, XLogP of 2.01, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[6-(methoxymethoxy)-4-oxospiro[6,6a-dihydro-3aH-[1,3]dithiolo[4,5-c]furan-2,4'-adamantane]-1'-yl]oxy-2-oxoethanesulfonic acid is sourced from PubChem (CID 130375723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).