4-Formyl-2-methoxyphenyl β-D-Glucopyranosiduronic Acid Triacetate Methyl Ester - CAS 704885-44-9

Catalog:	BB064576
Product Name:	4-Formyl-2-methoxyphenyl β-D-Glucopyranosiduronic Acid Triacetate Methyl Ester
CAS:	704885-44-9
Synonyms:	4-Formyl-2-methoxyphenyl \|A-D-Glucopyranosiduronic Acid Triacetate Methyl Ester; methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-formyl-2-methoxyphenoxy)oxane-2-carboxylate; 4-FORMYL-2-METHOXYPHENYL BETA-D-GLUCOPYRANOSIDURONIC ACID TRIACETATE METHYL ESTER; 4-Formyl-2-methoxyphenyl methyl 2,3,4-tri-O-acetyl-beta-D-glucopyranosiduronate

Technical Data

IUPAC Name:	methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-formyl-2-methoxyphenoxy)oxane-2-carboxylate
Description:	Used in the preparation of epothilone-saccharide conjugates for the treatment of proliferative diseases.
Molecular Weight:	468.41
Molecular Formula:	C21H24O12
Canonical SMILES:	CC(=O)OC1C(C(OC(C1OC(=O)C)OC2=C(C=C(C=C2)C=O)OC)C(=O)OC)OC(=O)C
InChI:	InChI=1S/C21H24O12/c1-10(23)29-16-17(30-11(2)24)19(31-12(3)25)21(33-18(16)20(26)28-5)32-14-7-6-13(9-22)8-15(14)27-4/h6-9,16-19,21H,1-5H3/t16-,17-,18-,19+,21+/m0/s1
InChI Key:	QTHPZBHVIGLWPP-VDRZXAFZSA-N
Solubility:	Acetone, Chloroform, Dichloromethane, Dimethyl Formamide, Ethyl Acetate, Methano
Appearance:	Off-White Solid

Complexity:	737
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	5
Defined Bond Stereocenter Count:	0
Exact Mass:	468.1267762
Formal Charge:	0
Heavy Atom Count:	33
Hydrogen Bond Acceptor Count:	12
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	468.1267762
Rotatable Bond Count:	12
Topological Polar Surface Area:	150Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.9