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

C20H22F2O10S3 — CID 130375584

IUPAC2-(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
SMILESCC(=O)OC1OC(=O)C2C1OC1SC3(SC12)C1CC2CC3CC(OC(=O)C(F)(F)S(=O)(=O)O)(C2)C1
InChIInChI=1S/C20H22F2O10S3/c1-7(23)29-15-12-11(14(24)31-15)13-16(30-12)34-19(33-13)9-2-8-3-10(19)6-18(4-8,5-9)32-17(25)20(21,22)35(26,27)28/h8-13,15-16H,2-6H2,1H3,(H,26,27,28)
InChIKeyHREJSVGLJGVDMS-UHFFFAOYSA-N
MW556.58 g/mol
LogP1.92
Rot. Bonds4

About 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

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 (PubChem CID 130375584) has the molecular formula C20H22F2O10S3 and a molecular weight of 556.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID130375584
Molecular FormulaC20H22F2O10S3
Molecular Weight556.58 g/mol
Exact Mass556.03
IUPAC Name2-(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
SMILESCC(=O)OC1OC(=O)C2C1OC1SC3(SC12)C1CC2CC3CC(OC(=O)C(F)(F)S(=O)(=O)O)(C2)C1
InChIInChI=1S/C20H22F2O10S3/c1-7(23)29-15-12-11(14(24)31-15)13-16(30-12)34-19(33-13)9-2-8-3-10(19)6-18(4-8,5-9)32-17(25)20(21,22)35(26,27)28/h8-13,15-16H,2-6H2,1H3,(H,26,27,28)
InChIKeyHREJSVGLJGVDMS-UHFFFAOYSA-N
XLogP1.92
TPSA142.50 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.58
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)OC1OC(=O)C2C1OC1SC3(SC12)C1CC2CC3CC(OC(=O)C(F)(F)S(=O)(=O)O)(C2)C1.
What is the InChIKey of 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?
The InChIKey is HREJSVGLJGVDMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2O10S3/c1-7(23)29-15-12-11(14(24)31-15)13-16(30-12)34-19(33-13)9-2-8-3-10(19)6-18(4-8,5-9)32-17(25)20(21,22)35(26,27)28/h8-13,15-16H,2-6H2,1H3,(H,26,27,28).
What are the key properties of 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?
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 has a molecular weight of 556.58 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 130375584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).