(2R,3R)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(hydroxymethyl)-5-methoxy-2H,3H,9H-[1,4]dioxino[2,3-h]chromen-9-one

• ChemBase ID: 304537
• Molecular Formular: C21H20O9
• Molecular Mass: 416.3781
• Monoisotopic Mass: 416.11073222
• SMILES: c1(c2c(c3c(c1)ccc(=O)o3)O[C@@H]([C@H](O2)c1cc(c(c(c1)OC)O)OC)CO)OC
• Canonical SMILES: OC[C@H]1Oc2c(O[C@@H]1c1cc(OC)c(c(c1)OC)O)c(OC)cc1c2oc(=O)cc1
• InChI: InChI=1S/C21H20O9/c1-25-12-7-11(8-13(26-2)17(12)24)18-15(9-22)28-21-19-10(4-5-16(23)29-19)6-14(27-3)20(21)30-18/h4-8,15,18,22,24H,9H2,1-3H3/t15-,18-/m1/s1
• InChIKey: GZXPCBAETDEQAX-CRAIPNDOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(hydroxymethyl)-5-methoxy-2H,3H,9H-[1,4]dioxino[2,3-h]chromen-9-one
• IUPAC Traditional name: (2R,3R)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(hydroxymethyl)-5-methoxy-2H,3H-[1,4]dioxino[2,3-h]chromen-9-one
• Synonyms: Aquillochin; Cleomiscosin C

Database IDs

• CAS Number: 84575-10-0

CALCULATED PROPERTIES

• Acid pKa: 9.300181
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 1.6737499
• LogD (pH = 7.4): 1.668427
• Log P: 1.6738182
• Molar Refractivity: 104.1218 cm^3
• Polarizability: 40.346268 Å^3
• Polar Surface Area: 112.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder