(1S,4aR,7R,7aR)-4a-hydroxy-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-4-carbaldehyde

• ChemBase ID: 305177
• Molecular Formular: C16H24O9
• Molecular Mass: 360.35636
• Monoisotopic Mass: 360.14203235
• SMILES: [C@@]12([C@H]([C@@H](OC=C1C=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](CC2)C)O
• Canonical SMILES: OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@]3([C@H]2[C@H](C)CC3)O)C=O)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C16H24O9/c1-7-2-3-16(22)8(4-17)6-23-14(10(7)16)25-15-13(21)12(20)11(19)9(5-18)24-15/h4,6-7,9-15,18-22H,2-3,5H2,1H3/t7-,9-,10+,11-,12+,13-,14+,15+,16+/m1/s1
• InChIKey: QCCRICPXIMDIGF-FHZCTKOVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4aR,7R,7aR)-4a-hydroxy-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-4-carbaldehyde
• IUPAC Traditional name: (1S,4aR,7R,7aR)-4a-hydroxy-7-methyl-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,5H,6H,7H,7aH-cyclopenta[c]pyran-4-carbaldehyde
• Synonyms: Plantarenaloside; Yuheinoside

Database IDs

• CAS Number: 72396-01-1

CALCULATED PROPERTIES

• Acid pKa: 12.187757
• H Acceptors: 9
• H Donor: 5
• LogD (pH = 5.5): -1.964445
• LogD (pH = 7.4): -1.964452
• Log P: -1.9644449
• Molar Refractivity: 81.3547 cm^3
• Polarizability: 33.296677 Å^3
• Polar Surface Area: 145.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 98.0