N-(1,1-dioxo-1λ6-thiolan-3-yl)-3-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}propanamide

• ChemBase ID: 226723
• Molecular Formular: C22H27NO6S
• Molecular Mass: 433.51788
• Monoisotopic Mass: 433.15590859
• SMILES: S1(=O)(=O)CC(NC(=O)CCc2c(c3c(oc2=O)cc2OC(CCc2c3)(C)C)C)CC1
• Canonical SMILES: O=C(NC1CCS(=O)(=O)C1)CCc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C
• InChI: InChI=1S/C22H27NO6S/c1-13-16(4-5-20(24)23-15-7-9-30(26,27)12-15)21(25)28-19-11-18-14(10-17(13)19)6-8-22(2,3)29-18/h10-11,15H,4-9,12H2,1-3H3,(H,23,24)
• InChIKey: JHFLIZBZAZEBEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-3-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}propanamide
• IUPAC Traditional name: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-3-{4,8,8-trimethyl-2-oxo-6H,7H-pyrano[3,2-g]chromen-3-yl}propanamide

Database IDs

• PubChem SID: 164282633
• PubChem CID: 71753877

CALCULATED PROPERTIES

• Acid pKa: 14.707488
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2679536
• LogD (pH = 7.4): 1.267955
• Log P: 1.267955
• Molar Refractivity: 111.7558 cm^3
• Polarizability: 44.218155 Å^3
• Polar Surface Area: 98.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds