N-(4-hydroxy-1,1-dioxo-1λ6-thiolan-3-yl)-3-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamide

• ChemBase ID: 219404
• Molecular Formular: C21H23NO7S
• Molecular Mass: 433.47482
• Monoisotopic Mass: 433.11952308
• SMILES: S1(=O)(=O)CC(C(C1)O)NC(=O)CCc1c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C
• Canonical SMILES: OC1CS(=O)(=O)CC1NC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C
• InChI: InChI=1S/C21H23NO7S/c1-10-12(3)28-18-7-19-15(6-14(10)18)11(2)13(21(25)29-19)4-5-20(24)22-16-8-30(26,27)9-17(16)23/h6-7,16-17,23H,4-5,8-9H2,1-3H3,(H,22,24)
• InChIKey: CWLPYTGPRICPQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl)-3-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamide
• IUPAC Traditional name: N-(4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl)-3-{2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamide

Database IDs

• PubChem SID: 164275314
• PubChem CID: 16409307

CALCULATED PROPERTIES

• Acid pKa: 12.818598
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.42582768
• LogD (pH = 7.4): 0.42582726
• Log P: 0.42582878
• Molar Refractivity: 108.0405 cm^3
• Polarizability: 43.668434 Å^3
• Polar Surface Area: 122.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds