2-Benzyloxy-4-benzaldehyde b-D-Glucopyranosiduronic Acid Methyl Ester 2,3,4-Triacetate - CAS 62346-08-1
Catalog: |
BB073700 |
Product Name: |
2-Benzyloxy-4-benzaldehyde b-D-Glucopyranosiduronic Acid Methyl Ester 2,3,4-Triacetate |
CAS: |
62346-08-1 |
Synonyms: |
4-Formyl-2-(phenylmethoxy)phenyl β-D-Glucopyranosiduronic Acid Methyl Ester 2,3,4-Triacetate |
IUPAC Name: | methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-formyl-2-phenylmethoxyphenoxy)oxane-2-carboxylate |
Description: | Used in the preparation of a Dopamine (D533780) metabolite. |
Molecular Weight: | 544.5 |
Molecular Formula: | C27H28O12 |
Canonical SMILES: | CC(=O)OC1C(C(OC(C1OC(=O)C)OC2=C(C=C(C=C2)C=O)OCC3=CC=CC=C3)C(=O)OC)OC(=O)C |
InChI: | InChI=1S/C27H28O12/c1-15(29)35-22-23(36-16(2)30)25(37-17(3)31)27(39-24(22)26(32)33-4)38-20-11-10-19(13-28)12-21(20)34-14-18-8-6-5-7-9-18/h5-13,22-25,27H,14H2,1-4H3/t22-,23-,24-,25+,27+/m0/s1 |
InChI Key: | SYYDMQMGUXDJAM-HDHXAKMKSA-N |
Solubility: | Chloroform, Dichloromethane, Ethyl Acetate |
Appearance: | Off-white Solid |
Storage: | 4°C |
Complexity: | 869 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 5 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 544.15807632 |
Formal Charge: | 0 |
Heavy Atom Count: | 39 |
Hydrogen Bond Acceptor Count: | 12 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 544.15807632 |
Rotatable Bond Count: | 14 |
Topological Polar Surface Area: | 150Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.4 |
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