(3R)-6,7-dimethoxy-2,2-dimethyl-5-oxo-2H,3H,5H,9bH-[1,3]thiazolo[2,3-a]isoindole-3-carboxylic acid

• ChemBase ID: 207686
• Molecular Formular: C15H17NO5S
• Molecular Mass: 323.36418
• Monoisotopic Mass: 323.08274365
• SMILES: N12C(=O)c3c(C1SC([C@H]2C(=O)O)(C)C)ccc(c3OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)N1C2SC([C@H]1C(=O)O)(C)C
• InChI: InChI=1S/C15H17NO5S/c1-15(2)11(14(18)19)16-12(17)9-7(13(16)22-15)5-6-8(20-3)10(9)21-4/h5-6,11,13H,1-4H3,(H,18,19)/t11-,13?/m1/s1
• InChIKey: GYHAWRDFSMFCKS-JTDNENJMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-6,7-dimethoxy-2,2-dimethyl-5-oxo-2H,3H,5H,9bH-[1,3]thiazolo[2,3-a]isoindole-3-carboxylic acid
• IUPAC Traditional name: (3R)-6,7-dimethoxy-2,2-dimethyl-5-oxo-3H,9bH-[1,3]thiazolo[2,3-a]isoindole-3-carboxylic acid

Database IDs

• PubChem SID: 164263596
• PubChem CID: 16401898

CALCULATED PROPERTIES

• Acid pKa: 3.2355204
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.6426171
• LogD (pH = 7.4): -1.8377336
• Log P: 1.6012492
• Molar Refractivity: 81.3776 cm^3
• Polarizability: 31.465305 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds