4-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid

C21H24O9S — CID 89272637

IUPAC4-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid
SMILESCCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)Oc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C21H24O9S/c1-4-21(2,3)20(24)30-17-13-9-12-15(19(23)29-16(12)17)14(13)18(22)28-10-5-7-11(8-6-10)31(25,26)27/h5-8,12-17H,4,9H2,1-3H3,(H,25,26,27)
InChIKeyRJAPSNYDDFILPN-UHFFFAOYSA-N
MW452.48 g/mol
LogP1.99
Rot. Bonds6

About 4-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid

4-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid (PubChem CID 89272637) has the molecular formula C21H24O9S and a molecular weight of 452.48 g/mol. Its IUPAC name is 4-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid.

Molecular Properties

Compound Name4-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid
PubChem CID89272637
Molecular FormulaC21H24O9S
Molecular Weight452.48 g/mol
Exact Mass452.11
IUPAC Name4-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid
SMILESCCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)Oc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C21H24O9S/c1-4-21(2,3)20(24)30-17-13-9-12-15(19(23)29-16(12)17)14(13)18(22)28-10-5-7-11(8-6-10)31(25,26)27/h5-8,12-17H,4,9H2,1-3H3,(H,25,26,27)
InChIKeyRJAPSNYDDFILPN-UHFFFAOYSA-N
XLogP1.99
TPSA133.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.48
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', '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-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid?
The IUPAC name of 4-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid (CID 89272637) is 4-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid.
What is the SMILES notation for 4-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid?
The canonical SMILES for 4-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid is CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)Oc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid?
The InChIKey is RJAPSNYDDFILPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O9S/c1-4-21(2,3)20(24)30-17-13-9-12-15(19(23)29-16(12)17)14(13)18(22)28-10-5-7-11(8-6-10)31(25,26)27/h5-8,12-17H,4,9H2,1-3H3,(H,25,26,27).
What are the key properties of 4-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid?
4-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid has a molecular weight of 452.48 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid is sourced from PubChem (CID 89272637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).