CAS 130100-20-8|(acetyloxy)methyl 2-[(5-{2-[(acetyloxy)methoxy]-2-oxoethoxy}-2-(5-{[(acetyloxy)methoxy]carbonyl}-1,3-oxazol-2-yl)-1-benzofuran-6-yl)({2-[(acetyloxy)methoxy]-2-oxoethyl})amino]acetate...

General Information

Structure

Molecular Formula

C₃₀H₃₀N₂O₁₉

Molecular Mass

722.5612

Exact Mass

722.14427675

Charge

InChI

InChI=1S/C30H30N2O19/c1-16(33)42-12-46-26(37)9-32(10-27(38)47-13-43-17(2)34)21-7-22-20(5-23(21)41-11-28(39)48-14-44-18(3)35)6-24(50-22)29-31-8-25(51-29)30(40)49-15-45-19(4)36/h5-8H,9-15H2,1-4H3

InChIKey

PCDUVTXECKTHBH-UHFFFAOYSA-N

Canonic Smiles

O=C(COc1cc2cc(oc2cc1N(CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C)c1ncc(o1)C(=O)OCOC(=O)C)OCOC(=O)C

Isomeric Smiles

CC(=O)OCOC(=O)CN(CC(=O)OCOC(=O)C)c1cc2c(cc1OCC(=O)OCOC(=O)C)cc(o2)c1ncc(o1)C(=O)OCOC(=O)C

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

0.2090121

LogD (pH = 7.4)

0.2090121

Log P

0.2090121

Molar Refractivity

166.9565

Polarizability

64.500984

Polar Surface Area

262.04

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

(acetyloxy)methyl 2-[(5-{2-[(acetyloxy)methoxy]-2-oxoethoxy}-2-(5-{[(acetyloxy)methoxy]carbonyl}-1,3-oxazol-2-yl)-1-benzofuran-6-yl)({2-[(acetyloxy)methoxy]-2-oxoethyl})amino]acetate

Synonyms

Fura 2-AM magnesium-selective analog

IUPAC name

(acetyloxy)methyl 2-[(5-{2-[(acetyloxy)methoxy]-2-oxoethoxy}-2-(5-{[(acetyloxy)methoxy]carbonyl}-1,3-oxazol-2-yl)-1-benzofuran-6-yl)({2-[(acetyloxy)methoxy]-2-oxoethyl})amino]acetate

Names and Identifiers

Registration numbers

PubChem SID

MDL Number

PubChem CID

CAS Number

Registration numbers

Properties