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'}

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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).