propan-2-yl 7,8-dimethoxy-1-oxo-1H-isothiochromene-3-carboxylate

• ChemBase ID: 214349
• Molecular Formular: C15H16O5S
• Molecular Mass: 308.34954
• Monoisotopic Mass: 308.07184461
• SMILES: c1(=O)c2c(cc(s1)C(=O)OC(C)C)ccc(c2OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1c(=O)sc(c2)C(=O)OC(C)C
• InChI: InChI=1S/C15H16O5S/c1-8(2)20-14(16)11-7-9-5-6-10(18-3)13(19-4)12(9)15(17)21-11/h5-8H,1-4H3
• InChIKey: NIZDVLBOZYTKHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 7,8-dimethoxy-1-oxo-1H-isothiochromene-3-carboxylate
• IUPAC Traditional name: isopropyl 7,8-dimethoxy-1-oxoisothiochromene-3-carboxylate

Database IDs

• PubChem SID: 164270259
• PubChem CID: 699975

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9615803
• LogD (pH = 7.4): 2.9615803
• Log P: 2.9615803
• Molar Refractivity: 82.0975 cm^3
• Polarizability: 31.319853 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds