2-[2-(1-hydroxyethoxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonic acid

C13H18O9S — CID 169012901

IUPAC2-[2-(1-hydroxyethoxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonic acid
SMILESCC(O)OC1C2CC3C1OC(=O)C3C2C(=O)OCCS(=O)(=O)O
InChIInChI=1S/C13H18O9S/c1-5(14)21-10-6-4-7-9(13(16)22-11(7)10)8(6)12(15)20-2-3-23(17,18)19/h5-11,14H,2-4H2,1H3,(H,17,18,19)
InChIKeyQUMMEEXDMISWGY-UHFFFAOYSA-N
MW350.35 g/mol
LogP-1.05
Rot. Bonds6

About 2-[2-(1-hydroxyethoxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonic acid

2-[2-(1-hydroxyethoxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonic acid (PubChem CID 169012901) has the molecular formula C13H18O9S and a molecular weight of 350.35 g/mol. Its IUPAC name is 2-[2-(1-hydroxyethoxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonic acid.

Molecular Properties

Compound Name2-[2-(1-hydroxyethoxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonic acid
PubChem CID169012901
Molecular FormulaC13H18O9S
Molecular Weight350.35 g/mol
Exact Mass350.07
IUPAC Name2-[2-(1-hydroxyethoxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonic acid
SMILESCC(O)OC1C2CC3C1OC(=O)C3C2C(=O)OCCS(=O)(=O)O
InChIInChI=1S/C13H18O9S/c1-5(14)21-10-6-4-7-9(13(16)22-11(7)10)8(6)12(15)20-2-3-23(17,18)19/h5-11,14H,2-4H2,1H3,(H,17,18,19)
InChIKeyQUMMEEXDMISWGY-UHFFFAOYSA-N
XLogP-1.05
TPSA136.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.35
LogP ≤ 5-1.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 2-[2-(1-hydroxyethoxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonic acid 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

3-[2-(1-adamantylmethoxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid
CID 146580329
ethyl 2-(1-hydroxy-2-iodobutoxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 129121513
2-methylsulfanylethyl 2-acetyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 170203007
3-[5-oxo-2-[(3R)-4-oxoadamantane-1-carbonyl]oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid
CID 126552754
3-[2-[3-(3-bicyclo[3.3.1]nonanyl)propanoyloxy]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid
CID 129106061
3-[2-(4-hydroxyadamantane-1-carbonyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid
CID 130335872
2-[2-[3-(1-methylcyclopentyl)oxy-4-(trifluoromethyl)benzoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonic acid
CID 177111656
1,1,2-trifluoro-4-(2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybutane-1-sulfonic acid
CID 164728352
ethyl (1R,2R,3S,6R,7R,9S)-2-bromo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 124837487
1,1-difluoro-2-[4-[[9-(methoxymethoxycarbonyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxypropane-1-sulfonic acid
CID 154992592
methoxymethyl 5-oxo-2-propanoyloxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 147501278
2-[[9-[(2-ethyl-2-adamantyl)oxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-1,1-difluoro-2-hydroxyethanesulfonic acid
CID 170092198

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-hydroxyethoxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonic acid?
The IUPAC name of 2-[2-(1-hydroxyethoxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonic acid (CID 169012901) is 2-[2-(1-hydroxyethoxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonic acid.
What is the SMILES notation for 2-[2-(1-hydroxyethoxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonic acid?
The canonical SMILES for 2-[2-(1-hydroxyethoxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonic acid is CC(O)OC1C2CC3C1OC(=O)C3C2C(=O)OCCS(=O)(=O)O.
What is the InChIKey of 2-[2-(1-hydroxyethoxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonic acid?
The InChIKey is QUMMEEXDMISWGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O9S/c1-5(14)21-10-6-4-7-9(13(16)22-11(7)10)8(6)12(15)20-2-3-23(17,18)19/h5-11,14H,2-4H2,1H3,(H,17,18,19).
What are the key properties of 2-[2-(1-hydroxyethoxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonic acid?
2-[2-(1-hydroxyethoxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonic acid has a molecular weight of 350.35 g/mol, XLogP of -1.05, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-hydroxyethoxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonic acid is sourced from PubChem (CID 169012901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).