(1S,4aS,5R,7S,7aS)-4a,5-dihydroxy-7-methyl-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-7-yl acetate

• ChemBase ID: 305491
• Molecular Formular: C17H26O11
• Molecular Mass: 406.38174
• Monoisotopic Mass: 406.14751165
• SMILES: [C@@]12([C@H]([C@@H](OC=C1)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)[C@@](C[C@H]2O)(C)OC(=O)C)O
• Canonical SMILES: OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@]3([C@H]2[C@@](C)(OC(=O)C)C[C@H]3O)O)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C17H26O11/c1-7(19)28-16(2)5-9(20)17(24)3-4-25-15(13(16)17)27-14-12(23)11(22)10(21)8(6-18)26-14/h3-4,8-15,18,20-24H,5-6H2,1-2H3/t8-,9-,10-,11+,12-,13-,14+,15+,16+,17-/m1/s1
• InChIKey: CAFTUQNGDROXEZ-XBDCZORHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4aS,5R,7S,7aS)-4a,5-dihydroxy-7-methyl-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-7-yl acetate
• IUPAC Traditional name: (1S,4aS,5R,7S,7aS)-4a,5-dihydroxy-7-methyl-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,5H,6H,7aH-cyclopenta[c]pyran-7-yl acetate
• Synonyms: 8-O-Acetylharpagide

Database IDs

• CAS Number: 6926-14-3

CALCULATED PROPERTIES

• Acid pKa: 12.119165
• H Acceptors: 10
• H Donor: 6
• LogD (pH = 5.5): -3.7901213
• LogD (pH = 7.4): -3.7901294
• Log P: -3.7901213
• Molar Refractivity: 88.3554 cm^3
• Polarizability: 36.572475 Å^3
• Polar Surface Area: 175.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 98.0