(3R)-2,5-dihydroxy-7-methoxy-2,4-dihydro-9',11'-dioxaspiro[1-benzopyran-3,4'-tricyclo[6.3.0.03,6]undecane]-1',3'(6'),7'-trien-4-one

• ChemBase ID: 305182
• Molecular Formular: C18H14O7
• Molecular Mass: 342.29956
• Monoisotopic Mass: 342.07395279
• SMILES: c1(cc(c2c(c1)OC([C@@]1(C2=O)Cc2c1cc1c(c2)OCO1)O)O)OC
• Canonical SMILES: COc1cc(O)c2c(c1)OC([C@@]1(C2=O)Cc2c1cc1c(c2)OCO1)O
• InChI: InChI=1S/C18H14O7/c1-22-9-3-11(19)15-14(4-9)25-17(21)18(16(15)20)6-8-2-12-13(5-10(8)18)24-7-23-12/h2-5,17,19,21H,6-7H2,1H3/t17?,18-/m0/s1
• InChIKey: HQNATRVFSYNBMS-ZVAWYAOSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-2,5-dihydroxy-7-methoxy-2,4-dihydro-9',11'-dioxaspiro[1-benzopyran-3,4'-tricyclo[6.3.0.0^3,^6]undecane]-1',3'(6'),7'-trien-4-one
• IUPAC Traditional name: (3R)-2,5-dihydroxy-7-methoxy-2H-9',11'-dioxaspiro[1-benzopyran-3,4'-tricyclo[6.3.0.0^3,^6]undecane]-1',3'(6'),7'-trien-4-one
• Synonyms: 2-Hydroxy-7-O-methylscillascillin

Database IDs

• CAS Number: 52096-50-1

CALCULATED PROPERTIES

• Acid pKa: 8.605308
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.5969303
• LogD (pH = 7.4): 2.5712264
• Log P: 2.597268
• Molar Refractivity: 84.1137 cm^3
• Polarizability: 32.86666 Å^3
• Polar Surface Area: 94.45 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder