4-(Hydroxymethyl)-8-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-oxabicyclo[3.3.1]nona-3,7-dien-6-one
PubChem CID: 56680761
Connections displayed (default: 10).
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| Topological Polar Surface Area | 146.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 600.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-(hydroxymethyl)-8-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-oxabicyclo[3.3.1]nona-3,7-dien-6-one |
| Prediction Hob | 0.0 |
| Xlogp | -3.0 |
| Molecular Formula | C16H22O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JJUACHJWALUCMP-UHFFFAOYSA-N |
| Fcsp3 | 0.6875 |
| Logs | -0.67 |
| Rotatable Bond Count | 4.0 |
| Logd | -0.43 |
| Compound Name | 4-(Hydroxymethyl)-8-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-oxabicyclo[3.3.1]nona-3,7-dien-6-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 358.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 358.126 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 358.34 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 0.09227340000000006 |
| Inchi | InChI=1S/C16H22O9/c1-7-2-10(19)9-3-16(7,23-6-8(9)4-17)25-15-14(22)13(21)12(20)11(5-18)24-15/h2,6,9,11-15,17-18,20-22H,3-5H2,1H3 |
| Smiles | CC1=CC(=O)C2CC1(OC=C2CO)OC3C(C(C(C(O3)CO)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Paeonia Emodi (Plant) Rel Props:Source_db:cmaup_ingredients