1-(4-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-2,6-dihydroxyphenyl)-3-(3-hydroxy-4-methoxyphenyl)propan-1-one

• ChemBase ID: 103418
• Molecular Formular: C28H36O15
• Molecular Mass: 612.57644
• Monoisotopic Mass: 612.20542045
• SMILES: COc1c(O)cc(CCC(=O)c2c(O)cc(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)cc2O)cc1
• Canonical SMILES: OCC1OC(Oc2cc(O)c(c(c2)O)C(=O)CCc2ccc(c(c2)O)OC)C(C(C1O)O)OC1OC(C)C(C(C1O)O)O
• InChI: InChI=1S/C28H36O15/c1-11-21(34)23(36)25(38)27(40-11)43-26-24(37)22(35)19(10-29)42-28(26)41-13-8-16(32)20(17(33)9-13)14(30)5-3-12-4-6-18(39-2)15(31)7-12/h4,6-9,11,19,21-29,31-38H,3,5,10H2,1-2H3
• InChIKey: ITVGXXMINPYUHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-2,6-dihydroxyphenyl)-3-(3-hydroxy-4-methoxyphenyl)propan-1-one
• IUPAC Traditional name: 1-(4-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-2,6-dihydroxyphenyl)-3-(3-hydroxy-4-methoxyphenyl)propan-1-one
• Synonyms: 1-(4-((4,5-dihydroxy-6-(hydroxymethyl)-3-((3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2-yl)oxy)-2,6-dihydroxyphenyl)-3-(3-hydroxy-4-methoxyphenyl)propan-1-one; 1-(4-((2-O-[6-Deoxy-α-L-mannopyranosyl]-β-D-glucopyranosyl)oxy)-2,6-dihydroxyphenyl)-3-[3-hydroxy-4-methoxyphenyl]-1-propanone; NEOHESPERIDIN DIHYDROCHALCONE

Database IDs

• CAS Number: 20702-77-6
• EC Number: 243-978-6
• PubChem SID: 162091366
• PubChem CID: 4453

CALCULATED PROPERTIES

• Acid pKa: 9.56446
• H Acceptors: 15
• H Donor: 9
• LogD (pH = 5.5): 0.74583834
• LogD (pH = 7.4): 0.74292827
• Log P: 0.7458755
• Molar Refractivity: 143.1845 cm^3
• Polarizability: 57.317883 Å^3
• Polar Surface Area: 245.29 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: LZ5785000

Product Information

• Purity: ~95%

DETAILS

MP Biomedicals - 02151737

From Citrus Fruit
Light yellow crystals
Purity: ~95%