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

• ChemBase ID: 218546
• Molecular Formular: C21H25NO7S
• Molecular Mass: 435.4907
• Monoisotopic Mass: 435.13517315
• SMILES: S1(=O)(=O)CC(C(C1)O)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)NC1CS(=O)(=O)CC1O
• InChI: InChI=1S/C21H25NO7S/c1-11-13-6-12-4-5-21(2,3)29-17(12)8-18(13)28-20(25)14(11)7-19(24)22-15-9-30(26,27)10-16(15)23/h6,8,15-16,23H,4-5,7,9-10H2,1-3H3,(H,22,24)
• InChIKey: CVATZHPMBPCGPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274456
• PubChem CID: 16408504

CALCULATED PROPERTIES

• Log P: 0.1330916
• Molar Refractivity: 107.8383 cm^3
• Polarizability: 43.047318 Å^3
• Polar Surface Area: 119.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 12.71799
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.13309152
• LogD (pH = 7.4): 0.13308972

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds