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

• ChemBase ID: 218176
• Molecular Formular: C21H23NO6S
• Molecular Mass: 417.47542
• Monoisotopic Mass: 417.12460846
• SMILES: S1(=O)(=O)CC(C=C1)NC(=O)Cc1c(c2c(oc1=O)cc1OC(CCc1c2)(C)C)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C21H23NO6S/c1-12-15-8-13-4-6-21(2,3)28-17(13)10-18(15)27-20(24)16(12)9-19(23)22-14-5-7-29(25,26)11-14/h5,7-8,10,14H,4,6,9,11H2,1-3H3,(H,22,23)
• InChIKey: ZPNVVNRWKLIAKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274086
• PubChem CID: 16408154

CALCULATED PROPERTIES

• Acid pKa: 13.066809
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1395509
• LogD (pH = 7.4): 1.1395502
• Log P: 1.139551
• Molar Refractivity: 107.0649 cm^3
• Polarizability: 42.138416 Å^3
• Polar Surface Area: 98.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds