(5R-trans)-5,6-Dihydro-6-((2,3,4,6-tetra-O-acetyl-beta-D-glucopyranosyl)oxy)-5-vinyl-1H,3H-pyrano(3,4-c)pyran-1-one
PubChem CID: 114428
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| Compound Synonyms | 11019-08-2, [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4-ethenyl-8-oxo-4,6-dihydro-3H-pyrano[3,4-c]pyran-3-yl)oxy]oxan-2-yl]methyl acetate, EINECS 234-250-9, (5R-trans)-5,6-Dihydro-6-((2,3,4,6-tetra-O-acetyl-beta-D-glucopyranosyl)oxy)-5-vinyl-1H,3H-pyrano(3,4-c)pyran-1-one, DTXSID60911527, 5-Ethenyl-1-oxo-5,6-dihydro-1H,3H-pyrano[3,4-c]pyran-6-yl 2,3,4,6-tetra-O-acetylhexopyranoside |
|---|---|
| Topological Polar Surface Area | 159.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1010.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4-ethenyl-8-oxo-4,6-dihydro-3H-pyrano[3,4-c]pyran-3-yl)oxy]oxan-2-yl]methyl acetate |
| Prediction Hob | 1.0 |
| Xlogp | 0.5 |
| Molecular Formula | C24H28O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DQTBHYIUQDHMTL-MEKIBXELSA-N |
| Fcsp3 | 0.5416666666666666 |
| Logs | -2.178 |
| Rotatable Bond Count | 12.0 |
| Logd | 1.541 |
| Compound Name | (5R-trans)-5,6-Dihydro-6-((2,3,4,6-tetra-O-acetyl-beta-D-glucopyranosyl)oxy)-5-vinyl-1H,3H-pyrano(3,4-c)pyran-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 524.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 524.153 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 524.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6273450000000027 |
| Inchi | InChI=1S/C24H28O13/c1-6-15-16-7-8-30-22(29)17(16)9-32-23(15)37-24-21(35-14(5)28)20(34-13(4)27)19(33-12(3)26)18(36-24)10-31-11(2)25/h6-7,9,15,18-21,23-24H,1,8,10H2,2-5H3/t15?,18-,19-,20+,21-,23?,24+/m1/s1 |
| Smiles | CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2C(C3=CCOC(=O)C3=CO2)C=C)OC(=O)C)OC(=O)C)OC(=O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gentiana Dahurica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Gentiana Lutea (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Gentiana Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Gentiana Manshurica (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Gentiana Rigescens (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Gentiana Scabra (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Gentiana Triflora (Plant) Rel Props:Source_db:cmaup_ingredients