methyl (1S,2S,5R,9R)-2,5,9-trihydroxy-8-methoxy-9-(2-methoxy-2-oxoethyl)-3,6-dioxobicyclo[3.3.1]non-7-ene-2-carboxylate
PubChem CID: 21773467
Connections displayed (default: 10).
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| Topological Polar Surface Area | 157.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 682.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | methyl (1S,2S,5R,9R)-2,5,9-trihydroxy-8-methoxy-9-(2-methoxy-2-oxoethyl)-3,6-dioxobicyclo[3.3.1]non-7-ene-2-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | -2.3 |
| Molecular Formula | C15H18O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BOUYJNDGQHMKLN-SPWCGHHHSA-N |
| Fcsp3 | 0.6 |
| Logs | -3.171 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.205 |
| Compound Name | methyl (1S,2S,5R,9R)-2,5,9-trihydroxy-8-methoxy-9-(2-methoxy-2-oxoethyl)-3,6-dioxobicyclo[3.3.1]non-7-ene-2-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 358.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 358.09 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 358.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.20385379999999997 |
| Inchi | InChI=1S/C15H18O10/c1-23-7-4-8(16)13(20)5-9(17)15(22,12(19)25-3)11(7)14(13,21)6-10(18)24-2/h4,11,20-22H,5-6H2,1-3H3/t11-,13-,14+,15+/m0/s1 |
| Smiles | COC1=CC(=O)[C@]2(CC(=O)[C@@]([C@@H]1[C@@]2(CC(=O)OC)O)(C(=O)OC)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Macaranga Conifera (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Rhizophora Apiculata (Plant) Rel Props:Source_db:cmaup_ingredients