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

• ChemBase ID: 304950
• Molecular Formular: C17H24O11
• Molecular Mass: 404.36586
• Monoisotopic Mass: 404.13186159
• SMILES: [C@H]12[C@H]([C@@H](OC=C1C(=O)OC)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C(=C[C@H]2O)CO
• Canonical SMILES: OCC1=C[C@H]([C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O
• InChI: InChI=1S/C17H24O11/c1-25-15(24)7-5-26-16(10-6(3-18)2-8(20)11(7)10)28-17-14(23)13(22)12(21)9(4-19)27-17/h2,5,8-14,16-23H,3-4H2,1H3/t8-,9-,10-,11+,12-,13+,14-,16+,17+/m1/s1
• InChIKey: WSGPLSDARZNMCW-LPGRTNKPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (1S,4aS,5R,7aS)-5-hydroxy-7-(hydroxymethyl)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,7aH-cyclopenta[c]pyran-4-carboxylate
• IUPAC Traditional name: scandoside methyl ester
• Synonyms: Scandoside methyl ester; Feretoside

Database IDs

• CAS Number: 27530-67-2

CALCULATED PROPERTIES

• Acid pKa: 12.203966
• H Acceptors: 10
• H Donor: 6
• LogD (pH = 5.5): -3.3675888
• LogD (pH = 7.4): -3.3675954
• Log P: -3.3675888
• Molar Refractivity: 89.9451 cm^3
• Polarizability: 36.318623 Å^3
• Polar Surface Area: 175.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 95.0