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

• ChemBase ID: 227118
• Molecular Formular: C21H23NO6S
• Molecular Mass: 417.47542
• Monoisotopic Mass: 417.12460846
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NC1CS(=O)(=O)CC1)C)cc1c(c2C)occ1C
• Canonical SMILES: O=C(NC1CCS(=O)(=O)C1)CCc1c(=O)oc2c(c1C)cc1c(c2C)occ1C
• InChI: InChI=1S/C21H23NO6S/c1-11-9-27-19-13(3)20-17(8-16(11)19)12(2)15(21(24)28-20)4-5-18(23)22-14-6-7-29(25,26)10-14/h8-9,14H,4-7,10H2,1-3H3,(H,22,23)
• InChIKey: AMVVBGZZGICQKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164283028
• PubChem CID: 71754255

CALCULATED PROPERTIES

• Acid pKa: 14.742019
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4299822
• LogD (pH = 7.4): 1.4299835
• Log P: 1.4299835
• Molar Refractivity: 107.2485 cm^3
• Polarizability: 43.019608 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