(2S,3S,4S,5R)-2-{[(2S)-2-(3,4-dimethoxyphenyl)-7-hydroxy-3,4-dihydro-2H-1-benzopyran-5-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

• ChemBase ID: 127020
• Molecular Formular: C23H28O10
• Molecular Mass: 464.46242
• Monoisotopic Mass: 464.1682471
• SMILES: c1(ccc(cc1OC)[C@H]1Oc2c(CC1)c(O[C@H]1[C@@H](O)[C@H]([C@H](C(O1)CO)O)O)cc(O)c2)OC
• Canonical SMILES: OCC1O[C@@H](Oc2cc(O)cc3c2CC[C@H](O3)c2ccc(c(c2)OC)OC)[C@H]([C@H]([C@H]1O)O)O
• InChI: InChI=1S/C23H28O10/c1-29-15-5-3-11(7-18(15)30-2)14-6-4-13-16(31-14)8-12(25)9-17(13)32-23-22(28)21(27)20(26)19(10-24)33-23/h3,5,7-9,14,19-28H,4,6,10H2,1-2H3/t14-,19?,20-,21-,22-,23+/m0/s1
• InChIKey: ZNWIOJJMPZWSQO-VFAYYJTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S,4S,5R)-2-{[(2S)-2-(3,4-dimethoxyphenyl)-7-hydroxy-3,4-dihydro-2H-1-benzopyran-5-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• IUPAC Traditional name: diffutin
• Synonyms: Diffutin

Database IDs

• CAS Number: 89289-91-8
• PubChem SID: 162221343
• PubChem CID: 442352; 57459757
• Chemspider ID: 390804
• Wikipedia Title: Diffutin

CALCULATED PROPERTIES

• Acid pKa: 9.802864
• H Acceptors: 10
• H Donor: 5
• LogD (pH = 5.5): 0.8937091
• LogD (pH = 7.4): 0.89202684
• Log P: 0.89373064
• Molar Refractivity: 113.7472 cm^3
• Polarizability: 45.278927 Å^3
• Polar Surface Area: 147.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true