(2'R,5'S,6S,7S)-5'-(furan-3-yl)-6-methyl-1,5-dioxo-3,4,5,6-tetrahydro-1H-spiro[cyclodeca[c]furan-7,3'-oxolane]-2'-yl acetate

• ChemBase ID: 304009
• Molecular Formular: C22H22O7
• Molecular Mass: 398.40588
• Monoisotopic Mass: 398.13655304
• SMILES: C1=CC=C[C@@]2([C@@H](C(=O)CC3=C1C(=O)OC3)C)[C@H](O[C@@H](C2)c1ccoc1)OC(=O)C
• Canonical SMILES: CC(=O)O[C@H]1O[C@@H](C[C@]21C=CC=CC1=C(CC(=O)[C@H]2C)COC1=O)c1cocc1
• InChI: InChI=1S/C22H22O7/c1-13-18(24)9-16-12-27-20(25)17(16)5-3-4-7-22(13)10-19(15-6-8-26-11-15)29-21(22)28-14(2)23/h3-8,11,13,19,21H,9-10,12H2,1-2H3/b5-3-,7-4+/t13-,19+,21+,22-/m1/s1
• InChIKey: MNOYLMLMSJFGOQ-PGWDFEIWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2'R,5'S,6S,7S)-5'-(furan-3-yl)-6-methyl-1,5-dioxo-3,4,5,6-tetrahydro-1H-spiro[cyclodeca[c]furan-7,3'-oxolane]-2'-yl acetate
• IUPAC Traditional name: (2'R,5'S,6S,7S)-5'-(furan-3-yl)-6-methyl-1,5-dioxo-4,6-dihydro-3H-spiro[cyclodeca[c]furan-7,3'-oxolane]-2'-yl acetate
• Synonyms: BBP00073

CALCULATED PROPERTIES

• Acid pKa: 12.5569315
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4964144
• LogD (pH = 7.4): 2.4964116
• Log P: 2.4964144
• Molar Refractivity: 103.935 cm^3
• Polarizability: 39.796486 Å^3
• Polar Surface Area: 92.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 97.0