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Chemistry

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Also known as: E461, Chebi:53448, 4-o-[4-o-(2-o,3-o,4-o,6-o-tetramethyl-beta-d-glucopyranosyl)-2-o,3-o,6-o-trimethyl-beta-d-glucopyranosyl]-1-o,2-o,3-o,6-o-tetramethyl-beta-d-glucopyranose

Molecular Formula

C₂₉H₅₄O₁₆

Molecular Weight

658.7 g/mol

InChI Key

LNAZSHAWQACDHT-XIYTZBAFSA-N

1 2D Structure

Methylcellulose API

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2R,3R,4S,5R,6S)-4,5-dimethoxy-2-(methoxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-6-[(2R,3R,4S,5R,6R)-4,5,6-trimethoxy-2-(methoxymethyl)oxan-3-yl]oxyoxane

2.1.2 InChI

InChI=1S/C29H54O16/c1-30-12-15-18(33-4)21(34-5)25(38-9)28(42-15)45-20-17(14-32-3)43-29(26(39-10)23(20)36-7)44-19-16(13-31-2)41-27(40-11)24(37-8)22(19)35-6/h15-29H,12-14H2,1-11H3/t15-,16-,17-,18-,19-,20-,21+,22+,23+,24-,25-,26-,27-,28+,29+/m1/s1

2.1.3 InChI Key

LNAZSHAWQACDHT-XIYTZBAFSA-N

2.1.4 Canonical SMILES

COCC1C(C(C(C(O1)OC2C(OC(C(C2OC)OC)OC3C(OC(C(C3OC)OC)OC)COC)COC)OC)OC)OC

2.1.5 Isomeric SMILES

COC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2OC)OC)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3OC)OC)OC)COC)COC)OC)OC)OC

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. E461

2. Chebi:53448

3. 4-o-[4-o-(2-o,3-o,4-o,6-o-tetramethyl-beta-d-glucopyranosyl)-2-o,3-o,6-o-trimethyl-beta-d-glucopyranosyl]-1-o,2-o,3-o,6-o-tetramethyl-beta-d-glucopyranose

2.3 Create Date

2009-11-19

3 Chemical and Physical Properties

Molecular Formula	C₂₉H₅₄O₁₆
Molecular Weight	658.7 g/mol
XLogP3	-1.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	16
Rotatable Bond Count	18
Exact Mass	658.34118563 g/mol
Monoisotopic Mass	658.34118563 g/mol
Topological Polar Surface Area	148 Å²
Heavy Atom Count	45
Formal Charge	0
Complexity	810
Isotope Atom Count	0
Defined Atom Stereocenter Count	15
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1