(5aR,11aR)-4-methyl-1H,2H,5H,5aH,6H,11H,11aH,11bH-3λ6-anthra[2,1-b][1λ6]thiophene-3,3,6,11-tetrone

• ChemBase ID: 183016
• Molecular Formular: C17H16O4S
• Molecular Mass: 316.37154
• Monoisotopic Mass: 316.07692999
• SMILES: S1(=O)(=O)C2=C(C[C@@H]3[C@@H](C(=O)c4c(C3=O)cccc4)C2CC1)C
• Canonical SMILES: CC1=C2C([C@H]3[C@@H](C1)C(=O)c1c(C3=O)cccc1)CCS2(=O)=O
• InChI: InChI=1S/C17H16O4S/c1-9-8-13-14(12-6-7-22(20,21)17(9)12)16(19)11-5-3-2-4-10(11)15(13)18/h2-5,12-14H,6-8H2,1H3/t12?,13-,14+/m1/s1
• InChIKey: UVXXXOSBZCSZQB-IUZLNWEFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5aR,11aR)-4-methyl-1H,2H,5H,5aH,6H,11H,11aH,11bH-3λ^6-anthra[2,1-b][1λ^6]thiophene-3,3,6,11-tetrone
• IUPAC Traditional name: (5aR,11aR)-4-methyl-1H,2H,5H,5aH,11aH,11bH-3λ^6-anthra[2,1-b][1λ^6]thiophene-3,3,6,11-tetrone

Database IDs

• PubChem SID: 164238926
• PubChem CID: 16395594

CALCULATED PROPERTIES

• Acid pKa: 12.391533
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.89032155
• LogD (pH = 7.4): 0.8903172
• Log P: 0.89032155
• Molar Refractivity: 83.7866 cm^3
• Polarizability: 32.459034 Å^3
• Polar Surface Area: 68.28 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds