4-(Methoxymethyl)-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: 56670701
Connections displayed (default: 10).
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| Topological Polar Surface Area | 135.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 615.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-(methoxymethyl)-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 | 1.0 |
| Xlogp | -2.5 |
| Molecular Formula | C17H24O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RNAOSOMTAGOVSH-UHFFFAOYSA-N |
| Fcsp3 | 0.7058823529411765 |
| Logs | -0.842 |
| Rotatable Bond Count | 5.0 |
| Logd | -0.682 |
| Compound Name | 4-(Methoxymethyl)-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 | 372.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 372.142 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 372.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.26889400000000047 |
| Inchi | InChI=1S/C17H24O9/c1-8-3-11(19)10-4-17(8,24-7-9(10)6-23-2)26-16-15(22)14(21)13(20)12(5-18)25-16/h3,7,10,12-16,18,20-22H,4-6H2,1-2H3 |
| Smiles | CC1=CC(=O)C2CC1(OC=C2COC)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