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

C19H18O9S — CID 89272751

IUPAC4-[2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid
SMILESC=C(C)C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)Oc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C19H18O9S/c1-8(2)17(20)27-15-11-7-12-14(19(22)28-16(12)15)13(11)18(21)26-9-3-5-10(6-4-9)29(23,24)25/h3-6,11-16H,1,7H2,2H3,(H,23,24,25)
InChIKeyHGTLSJFLMDNSOR-UHFFFAOYSA-N
MW422.41 g/mol
LogP1.13
Rot. Bonds5

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

4-[2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid (PubChem CID 89272751) has the molecular formula C19H18O9S and a molecular weight of 422.41 g/mol. Its IUPAC name is 4-[2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid.

Molecular Properties

Compound Name4-[2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid
PubChem CID89272751
Molecular FormulaC19H18O9S
Molecular Weight422.41 g/mol
Exact Mass422.07
IUPAC Name4-[2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid
SMILESC=C(C)C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)Oc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C19H18O9S/c1-8(2)17(20)27-15-11-7-12-14(19(22)28-16(12)15)13(11)18(21)26-9-3-5-10(6-4-9)29(23,24)25/h3-6,11-16H,1,7H2,2H3,(H,23,24,25)
InChIKeyHGTLSJFLMDNSOR-UHFFFAOYSA-N
XLogP1.13
TPSA133.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.41
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-[2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic 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 4-[2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid?
The IUPAC name of 4-[2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid (CID 89272751) is 4-[2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid.
What is the SMILES notation for 4-[2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid?
The canonical SMILES for 4-[2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid is C=C(C)C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)Oc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-[2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid?
The InChIKey is HGTLSJFLMDNSOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O9S/c1-8(2)17(20)27-15-11-7-12-14(19(22)28-16(12)15)13(11)18(21)26-9-3-5-10(6-4-9)29(23,24)25/h3-6,11-16H,1,7H2,2H3,(H,23,24,25).
What are the key properties of 4-[2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid?
4-[2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid has a molecular weight of 422.41 g/mol, XLogP of 1.13, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid is sourced from PubChem (CID 89272751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).