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

• ChemBase ID: 226817
• Molecular Formular: C20H21NO6S
• Molecular Mass: 403.44884
• Monoisotopic Mass: 403.1089584
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NC1CS(=O)(=O)CC1)C)cc1c(c2C)occ1C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1C)NC1CCS(=O)(=O)C1
• InChI: InChI=1S/C20H21NO6S/c1-10-8-26-18-12(3)19-15(6-14(10)18)11(2)16(20(23)27-19)7-17(22)21-13-4-5-28(24,25)9-13/h6,8,13H,4-5,7,9H2,1-3H3,(H,21,22)
• InChIKey: OMCIUZCJJWLCKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282727
• PubChem CID: 71753967

CALCULATED PROPERTIES

• Acid pKa: 14.507482
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9854148
• LogD (pH = 7.4): 0.9854148
• Log P: 0.98541486
• Molar Refractivity: 102.6475 cm^3
• Polarizability: 41.184673 Å^3
• Polar Surface Area: 102.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds