7-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-5-hydroxy-2-(3-hydroxy-5-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one

• ChemBase ID: 104406
• Molecular Formular: C28H34O15
• Molecular Mass: 610.56056
• Monoisotopic Mass: 610.18977039
• SMILES: COc1cc(cc(O)c1)C1CC(=O)c2c(O1)cc(OC1OC(CO)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O)cc2O
• Canonical SMILES: OCC1OC(Oc2cc(O)c3c(c2)OC(CC3=O)c2cc(O)cc(c2)OC)C(C(C1O)O)OC1OC(C)C(C(C1O)O)O
• InChI: InChI=1S/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-14-6-15(31)20-16(32)8-17(41-18(20)7-14)11-3-12(30)5-13(4-11)38-2/h3-7,10,17,19,21-31,33-37H,8-9H2,1-2H3
• InChIKey: TWAZWVPPDIUVOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-5-hydroxy-2-(3-hydroxy-5-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC Traditional name: 7-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-5-hydroxy-2-(3-hydroxy-5-methoxyphenyl)-2,3-dihydro-1-benzopyran-4-one
• Synonyms: NEOHESPERIDIN

Database IDs

• CAS Number: 13241-33-3
• EC Number: 236-216-9
• PubChem SID: 162092739
• PubChem CID: 44134843

CALCULATED PROPERTIES

• Acid pKa: 9.203239
• H Acceptors: 15
• H Donor: 8
• LogD (pH = 5.5): -0.31464243
• LogD (pH = 7.4): -0.32130903
• Log P: -0.314557
• Molar Refractivity: 140.767 cm^3
• Polarizability: 56.675926 Å^3
• Polar Surface Area: 234.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: 2-8°C
• RTECS: DJ2981400