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

• ChemBase ID: 304423
• Molecular Formular: C20H18O8
• Molecular Mass: 386.35212
• Monoisotopic Mass: 386.10016754
• SMILES: c1(c2c(c3c(c1)ccc(=O)o3)O[C@@H]([C@H](O2)c1cc(c(cc1)O)OC)CO)OC
• Canonical SMILES: OC[C@H]1Oc2c(O[C@@H]1c1ccc(c(c1)OC)O)c(OC)cc1c2oc(=O)cc1
• InChI: InChI=1S/C20H18O8/c1-24-13-7-10(3-5-12(13)22)17-15(9-21)26-20-18-11(4-6-16(23)27-18)8-14(25-2)19(20)28-17/h3-8,15,17,21-22H,9H2,1-2H3/t15-,17-/m1/s1
• InChIKey: OCBGWPJNUZMLCA-NVXWUHKLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 76948-72-6

CALCULATED PROPERTIES

• Acid pKa: 9.908129
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.8314726
• LogD (pH = 7.4): 1.8301526
• Log P: 1.8314896
• Molar Refractivity: 97.6586 cm^3
• Polarizability: 37.79525 Å^3
• Polar Surface Area: 103.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 97.0