(3R,4S)-4-ethenyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydro-3H-pyrano[3,4-c]pyran-8-one
PubChem CID: 11969636
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| Compound Synonyms | (3R,4S)-4-ethenyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydro-3H-pyrano[3,4-c]pyran-8-one, NSC606402 |
|---|---|
| Topological Polar Surface Area | 135.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 598.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3R,4S)-4-ethenyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydro-3H-pyrano[3,4-c]pyran-8-one |
| Prediction Hob | 1.0 |
| Xlogp | -1.2 |
| Molecular Formula | C16H20O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DUAGQYUORDTXOR-WHBIUUCDSA-N |
| Fcsp3 | 0.5625 |
| Logs | -7.014 |
| Rotatable Bond Count | 4.0 |
| Logd | 5.639 |
| Compound Name | (3R,4S)-4-ethenyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydro-3H-pyrano[3,4-c]pyran-8-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 356.111 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 356.111 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 356.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.0103274 |
| Inchi | InChI=1S/C16H20O9/c1-2-7-8-3-4-22-14(21)9(8)6-23-15(7)25-16-13(20)12(19)11(18)10(5-17)24-16/h2-3,6-7,10-13,15-20H,1,4-5H2/t7-,10?,11?,12?,13?,15+,16?/m0/s1 |
| Smiles | C=C[C@@H]1[C@H](OC=C2C1=CCOC2=O)OC3C(C(C(C(O3)CO)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gentiana Scabra (Plant) Rel Props:Source_db:cmaup_ingredients