CAS 13241-33-3|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|7-{[4,5-dihydro...

General Information

Structure

Molecular Formula

C₂₈H₃₄O₁₅

Molecular Mass

610.56056

Exact Mass

610.18977039

Charge

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

Canonic 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

Isomeric Smiles

COc1cc(cc(O)c1)C1CC(=O)c2c(O1)cc(OC1OC(CO)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O)cc2O

Calculated Properties

JChem

Acid pKa

9.203239

H Acceptors

H Donor

LogD (pH = 5.5)

-0.31464243

LogD (pH = 7.4)

-0.32130903

Log P

-0.314557

Molar Refractivity

140.767

Polarizability

56.675926

Polar Surface Area

234.29

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

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

Names and Identifiers

Registration numbers

EC Number

CAS Number

PubChem CID

PubChem SID