methyl (3R)-6,7-dimethoxy-1,1,5-trioxo-2H,3H,5H,9bH-1λ6,4-[1λ6,3]thiazolo[2,3-a]isoindole-3-carboxylate

• ChemBase ID: 205539
• Molecular Formular: C14H15NO7S
• Molecular Mass: 341.3364
• Monoisotopic Mass: 341.05692283
• SMILES: S1(=O)(=O)C2N(C(=O)c3c2ccc(c3OC)OC)[C@@H](C1)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1CS(=O)(=O)C2N1C(=O)c1c2ccc(c1OC)OC
• InChI: InChI=1S/C14H15NO7S/c1-20-9-5-4-7-10(11(9)21-2)12(16)15-8(14(17)22-3)6-23(18,19)13(7)15/h4-5,8,13H,6H2,1-3H3/t8-,13?/m0/s1
• InChIKey: KDXQKEYEMHISFI-OADYLZGLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (3R)-6,7-dimethoxy-1,1,5-trioxo-2H,3H,5H,9bH-1λ^6,4-[1λ^6,3]thiazolo[2,3-a]isoindole-3-carboxylate
• IUPAC Traditional name: methyl (3R)-6,7-dimethoxy-1,1,5-trioxo-2H,3H,9bH-1λ^6,4-[1λ^6,3]thiazolo[2,3-a]isoindole-3-carboxylate

Database IDs

• PubChem SID: 164261449
• PubChem CID: 16401399

CALCULATED PROPERTIES

• Acid pKa: 17.569548
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.3953242
• LogD (pH = 7.4): -0.3953242
• Log P: -0.3953242
• Molar Refractivity: 77.6902 cm^3
• Polarizability: 31.114769 Å^3
• Polar Surface Area: 99.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds