N-(1,1-dioxo-1λ6-thiolan-3-yl)-3-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamide

• ChemBase ID: 227153
• Molecular Formular: C22H25NO6S
• Molecular Mass: 431.502
• Monoisotopic Mass: 431.14025853
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NC1CS(=O)(=O)CC1)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: O=C(NC1CCS(=O)(=O)C1)CCc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C
• InChI: InChI=1S/C22H25NO6S/c1-11-14(4)28-20-13(3)21-18(9-17(11)20)12(2)16(22(25)29-21)5-6-19(24)23-15-7-8-30(26,27)10-15/h9,15H,5-8,10H2,1-4H3,(H,23,24)
• InChIKey: ILLQTIDPBPZZNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-3-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamide
• IUPAC Traditional name: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-3-{2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamide

Database IDs

• PubChem SID: 164283063
• PubChem CID: 71754285

CALCULATED PROPERTIES

• Acid pKa: 14.750996
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6295435
• LogD (pH = 7.4): 1.6295449
• Log P: 1.6295449
• Molar Refractivity: 112.3982 cm^3
• Polarizability: 44.778793 Å^3
• Polar Surface Area: 102.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds