[(2S)-3-acetyloxy-1-(4-methoxy-7-oxofuro[3,2-g]chromen-6-yl)-3-methylbutan-2-yl] acetate
PubChem CID: 162869601
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| Topological Polar Surface Area | 101.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 697.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(2S)-3-acetyloxy-1-(4-methoxy-7-oxofuro[3,2-g]chromen-6-yl)-3-methylbutan-2-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C21H22O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WCGGDCPOSLLLNB-SFHVURJKSA-N |
| Fcsp3 | 0.3809523809523809 |
| Logs | -3.706 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.621 |
| Compound Name | [(2S)-3-acetyloxy-1-(4-methoxy-7-oxofuro[3,2-g]chromen-6-yl)-3-methylbutan-2-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 402.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 402.131 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 402.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.310397937931036 |
| Inchi | InChI=1S/C21H22O8/c1-11(22)27-18(21(3,4)29-12(2)23)9-13-8-15-17(28-20(13)24)10-16-14(6-7-26-16)19(15)25-5/h6-8,10,18H,9H2,1-5H3/t18-/m0/s1 |
| Smiles | CC(=O)O[C@@H](CC1=CC2=C(C=C3C(=C2OC)C=CO3)OC1=O)C(C)(C)OC(=O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Davallia Solida (Plant) Rel Props:Source_db:cmaup_ingredients