Basic information
- CAS
870785-25-4- Standard SMILES
O=C(/C=C/c1ccc(O)cc1)OCC1=C[C@@H](O)[C@@H]2C(C(=O)O)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12- InChIKey
AENHXJZDACLRQM-RCQKOXAXSA-N- Molecular formula
- C25H28O13
- Average molar mass
- 536.5 g/mol
Names & identifiers
- Preferred name
- 10-O-trans-p-coumaroylscandoside
- IUPAC
- (1S,4aS,5R,7aS)-5-hydroxy-7-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid
- English name
- Cyclopenta[c]pyran-4-carboxylic acid, 1-(β-D-glucopyranosyloxy)-1,4a,5,7a-tetrahydro-5-hydroxy-7-[[[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]methyl]-, (1S,4aS,5R,7aS)-
- Molecular formula
- C25H28O13
- Molecular weight
- 536.49
Names & synonyms
10-O-trans-p-coumaroylscandoside870785-25-4orb1992527AKOS040734191FS-8463T124045Cyclopenta[c]pyran-4-carboxylic acid, 1-(β-D-glucopyranosyloxy)-1,4a,5,7a-tetrahydro-5-hydroxy-7-[[[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]methyl]-, (1S,4aS,5R,7aS)-
Database identifiers
- CAS
870785-25-4- Nikkaji
- J2.263.268J
Properties
Computed structural properties
- XLogP
- -1.5
- Topological polar surface area
- 213 Ų
- Hydrogen bond donors
- 7
- Hydrogen bond acceptors
- 13
- Rotatable bonds
- 9
- Heavy atoms
- 38
- Formal charge
- 0
- Complexity
- 953
Physicochemical properties
- Melting point
- 160 · 160-162 °C
- Boiling point
- 837.9 · 837.9±65.0 °C(Predicted)
- Density
- 1.63 · 1.63±0.1 g/cm3(Predicted)
- pka
- 4.3 · 4.30±0.70(Predicted)
Chemistry & industry
Suppliers8 total
武汉众志诚生物技术有限公司13628624121 13628604890 · [email protected]
成都普思生物科技股份有限公司028-85370565-229 18080489829 · [email protected]
武汉天植生物技术有限公司18607101326 15172504745 · [email protected]
南京狄尔格医药科技有限公司025-025-51191215 18013836722 · [email protected]
上海莫奇生物科技有限公司13341702378 · [email protected]
湖北萃园生物科技有限公司18162795156 18162795156 · [email protected]
湖北魏氏化学试剂股份有限公司027-59102966 18717199209 · [email protected]
上海一飞生物科技有限公司021-65675885 18964387627 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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