5,5-dimethyl-8-(3-methyloctan-2-yl)-1H,2H,3H,5H-thiopyrano[2,3-c]chromen-10-ol

• ChemBase ID: 129920
• Molecular Formular: C23H34O2S
• Molecular Mass: 374.57986
• Monoisotopic Mass: 374.22795133
• SMILES: O1c2cc(cc(O)c2C2=C(SCCC2)C1(C)C)C(C)C(C)CCCCC
• Canonical SMILES: CCCCCC(C(c1cc(O)c2c(c1)OC(C1=C2CCCS1)(C)C)C)C
• InChI: InChI=1S/C23H34O2S/c1-6-7-8-10-15(2)16(3)17-13-19(24)21-18-11-9-12-26-22(18)23(4,5)25-20(21)14-17/h13-16,24H,6-12H2,1-5H3
• InChIKey: YCNTYPIGYVTFBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,5-dimethyl-8-(3-methyloctan-2-yl)-1H,2H,3H,5H-thiopyrano[2,3-c]chromen-10-ol
• IUPAC Traditional name: tinabinol
• Synonyms: Tinabinol

Database IDs

• CAS Number: 50708-95-7
• PubChem SID: 162224206
• PubChem CID: 65443
• Chemspider ID: 58905
• Wikipedia Title: Tinabinol

CALCULATED PROPERTIES

• Acid pKa: 9.248576
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.7214274
• LogD (pH = 7.4): 6.715432
• Log P: 6.7215047
• Molar Refractivity: 114.0476 cm^3
• Polarizability: 44.311417 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false