CAS 28541-83-5 7-(alpha-D-Galactopyranosyloxy)-4-methyl-2H-1-benzopyran-2-one (HCID 119835)

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Basic information

CAS: 28541-83-5
Standard SMILES: Cc1cc(=O)oc2cc(OC3OC(CO)C(O)C(O)C3O)ccc12
InChIKey: YUDPTGPSBJVHCN-UHFFFAOYSA-N
Molecular formula: C16H18O8
Average molar mass: 338.31 g/mol
Monoisotopic mass: 338.10016753

Names & identifiers

Preferred name: 7-(alpha-D-Galactopyranosyloxy)-4-methyl-2H-1-benzopyran-2-one
IUPAC: 4-methyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
English name: 4-Methylumbelliferyl α-D-mannopyranoside
Molecular formula: C16H18O8
Molecular weight: 338.31

Names & synonyms

7-(alpha-D-Galactopyranosyloxy)-4-methyl-2H-1-benzopyran-2-oneEINECS 254-031-14-methyl-2-oxo-2h-chromen-7-yl hexopyranoside4-Methylumbelliferyl-beta-D-glucoside4-METHYLUMBELLIFERYL-alpha-D-MANNOPYRANOSIDEC16H18O84-methylumbelliferyl alpha-d-mannoside4-methyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)(2H-3,4,5,6-tetrahydropyran-2-yl oxy)]chromen-2-one4-Methyl-7-(((2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-2H-chromen-2-one4-methylumbelliferyl-a-d-galactopyranosideMUD4-methyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one

Show more names

GC-2044MU-α-Man4-MU-BETA-D-MAN4-MU-ALPHA-D-MAN4-MU-ALPHA-D-MANNOSIDE4-MU a-D-mannopyranoside4-Methylumbelliferyl a-D-mannoside4-Methylumbelliferyl α-D-mannoside4-Methylumbelliferyl-Alpha-D-Manno-4-METHYLUMBELLIFERYL BETA-D-MANNOSIDE

4-methylumbelliferylmannosideTimTec1_001369Oprea1_8659307-(alpha-D-Mannopyranosyloxy)-4-methyl-2H-1-benzopyran-2-oneSCHEMBL2319034YUDPTGPSBJVHCN-UHFFFAOYSA-NHMS1537O05HMS3604E20

Properties

Computed structural properties

XLogP: -0.8
Topological polar surface area: 126 Å²
Hydrogen bond donors: 4
Hydrogen bond acceptors: 8
Rotatable bonds: 3
Heavy atoms: 24
Formal charge: 0
Complexity: 506

Physicochemical properties

Melting point: 190 °C · 190 °C
Boiling point: 626.9 · 626.9±55.0 °C(Predicted)
Density: 1.522 · 1.522±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
solubility: 20 mg/mL, · pyridine: 20 mg/mL, clear, faintly yellow
form: Solid
pka: 12.73 · 12.73±0.70(Predicted)
color: White to Off-White
BRN: 1266648 · 1266648
Stability: Hygroscopic
InChI: 1S/C16H18O8/c1-7-4-12(18)23-10-5-8(2-3-9(7)10)22-16-15(21)14(20)13(19)11(6-17)24-16/h2-5,11,13-17,19-21H,6H2,1H3/t11-,13-,14+,15+,16+/m1/s1
InChIKey: YUDPTGPSBJVHCN-VMMWWAARSA-N
SMILES: CC1=CC(=O)Oc2cc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)ccc12
CAS DataBase Reference: 28541 · 28541-83-5(CAS DataBase Reference)
UNSPSC Code: 12352204 · 12352204

Safety & regulation

Safety data

F: 3-10-21
PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
hs_code: 29400090
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 24/25
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H319-H335
Precautionary statements: P261-P280-P305+P351+P338

Chemistry & industry

Applications

UsesN-acetyl a-D-glucosaminidase substrate

UsesA substrate for mannosidase. Has use as an analytical reagent for studying biomass degradation by fungi.

Suppliers75 total

阿诺西（上海）生物技术有限公司400-1107768 15058188853 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

湖南韵邦生物科技股份有限公司85561037 15386497078 · [email protected]

上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]

河南赢创生物科技有限公司16650615803 · [email protected]

Related reactions

3 records

New reaction record

HRID 1079294As reactantuspto-grants-1996_12

HRID 1609439As reactantuspto-grants-1995_03

HRID 1707925As reactantuspto-grants-1994_10

Compound notes

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