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

• ChemBase ID: 305816
• Molecular Formular: C15H24O10
• Molecular Mass: 364.34506
• Monoisotopic Mass: 364.13694697
• 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)O)O
• Canonical SMILES: OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@]3([C@H]2[C@@](C)(O)C[C@@H]3O)O)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C15H24O10/c1-14(21)4-7(17)15(22)2-3-23-13(11(14)15)25-12-10(20)9(19)8(18)6(5-16)24-12/h2-3,6-13,16-22H,4-5H2,1H3/t6-,7+,8-,9+,10-,11-,12+,13+,14+,15-/m1/s1
• InChIKey: XUWSHXDEJOOIND-VOAFIZDZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R,4S,5S,6R)-2-{[(1S,4aS,5S,7S,7aR)-4a,5,7-trihydroxy-7-methyl-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• IUPAC Traditional name: (2S,3R,4S,5S,6R)-2-{[(1S,4aS,5S,7S,7aR)-4a,5,7-trihydroxy-7-methyl-1H,5H,6H,7aH-cyclopenta[c]pyran-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• Synonyms: 6-Epiharpagide

Database IDs

• CAS Number: 86362-16-5

CALCULATED PROPERTIES

• Acid pKa: 12.117365
• H Acceptors: 10
• H Donor: 7
• LogD (pH = 5.5): -4.202634
• LogD (pH = 7.4): -4.202642
• Log P: -4.2026334
• Molar Refractivity: 79.2039 cm^3
• Polarizability: 32.716446 Å^3
• Polar Surface Area: 169.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder