4-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybutane-1-sulfonic acid

C13H18O7S — CID 59360409

IUPAC4-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybutane-1-sulfonic acid
SMILESO=C(OCCCCS(=O)(=O)O)C1C2CC3OC(=O)C1C3C2
InChIInChI=1S/C13H18O7S/c14-12(19-3-1-2-4-21(16,17)18)10-7-5-8-9(6-7)20-13(15)11(8)10/h7-11H,1-6H2,(H,16,17,18)
InChIKeyGXCLCNPAVFWHOU-UHFFFAOYSA-N
MW318.35 g/mol
LogP0.40
Rot. Bonds6

About 4-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybutane-1-sulfonic acid

4-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybutane-1-sulfonic acid (PubChem CID 59360409) has the molecular formula C13H18O7S and a molecular weight of 318.35 g/mol. Its IUPAC name is 4-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybutane-1-sulfonic acid.

Molecular Properties

Compound Name4-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybutane-1-sulfonic acid
PubChem CID59360409
Molecular FormulaC13H18O7S
Molecular Weight318.35 g/mol
Exact Mass318.08
IUPAC Name4-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybutane-1-sulfonic acid
SMILESO=C(OCCCCS(=O)(=O)O)C1C2CC3OC(=O)C1C3C2
InChIInChI=1S/C13H18O7S/c14-12(19-3-1-2-4-21(16,17)18)10-7-5-8-9(6-7)20-13(15)11(8)10/h7-11H,1-6H2,(H,16,17,18)
InChIKeyGXCLCNPAVFWHOU-UHFFFAOYSA-N
XLogP0.40
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybutane-1-sulfonic acid?
The IUPAC name of 4-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybutane-1-sulfonic acid (CID 59360409) is 4-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybutane-1-sulfonic acid.
What is the SMILES notation for 4-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybutane-1-sulfonic acid?
The canonical SMILES for 4-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybutane-1-sulfonic acid is O=C(OCCCCS(=O)(=O)O)C1C2CC3OC(=O)C1C3C2.
What is the InChIKey of 4-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybutane-1-sulfonic acid?
The InChIKey is GXCLCNPAVFWHOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O7S/c14-12(19-3-1-2-4-21(16,17)18)10-7-5-8-9(6-7)20-13(15)11(8)10/h7-11H,1-6H2,(H,16,17,18).
What are the key properties of 4-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybutane-1-sulfonic acid?
4-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybutane-1-sulfonic acid has a molecular weight of 318.35 g/mol, XLogP of 0.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybutane-1-sulfonic acid is sourced from PubChem (CID 59360409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).