[(2R)-3-hydroxy-3-methyl-1-(7-oxofuro[3,2-g]chromen-9-yl)oxybutan-2-yl] acetate
PubChem CID: 163092089
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| Topological Polar Surface Area | 95.2 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 556.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(2R)-3-hydroxy-3-methyl-1-(7-oxofuro[3,2-g]chromen-9-yl)oxybutan-2-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Molecular Formula | C18H18O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | TZADBBMPNXMTBQ-CYBMUJFWSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -3.35 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.934 |
| Compound Name | [(2R)-3-hydroxy-3-methyl-1-(7-oxofuro[3,2-g]chromen-9-yl)oxybutan-2-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 346.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 346.105 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 346.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.2784770000000005 |
| Inchi | InChI=1S/C18H18O7/c1-10(19)24-13(18(2,3)21)9-23-17-15-12(6-7-22-15)8-11-4-5-14(20)25-16(11)17/h4-8,13,21H,9H2,1-3H3/t13-/m1/s1 |
| Smiles | CC(=O)O[C@H](COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2)C(C)(C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Zanthoxylum Spinosum (Plant) Rel Props:Source_db:cmaup_ingredients