(3R)-5,7-dihydroxy-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: 305181
• Molecular Formular: C17H12O6
• Molecular Mass: 312.27358
• Monoisotopic Mass: 312.0633881
• SMILES: c1(cc(c2c(c1)OC[C@@]1(C2=O)Cc2c1cc1c(c2)OCO1)O)O
• Canonical SMILES: Oc1cc(O)c2c(c1)OC[C@@]1(C2=O)Cc2c1cc1c(c2)OCO1
• InChI: InChI=1S/C17H12O6/c18-9-2-11(19)15-14(3-9)21-6-17(16(15)20)5-8-1-12-13(4-10(8)17)23-7-22-12/h1-4,18-19H,5-7H2/t17-/m0/s1
• InChIKey: SAXOGBBWXWKZKR-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 52706-07-7

CALCULATED PROPERTIES

• Acid pKa: 7.837949
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.8136225
• LogD (pH = 7.4): 2.680714
• Log P: 2.815598
• Molar Refractivity: 78.6015 cm^3
• Polarizability: 30.304148 Å^3
• Polar Surface Area: 85.22 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder