(3R,4S)-4-[bis(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methyl-tetrahydrofuran-2-one
PubChem CID: 101577343
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| Compound Synonyms | (3R,4S)-4-[bis(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methyl-tetrahydrofuran-2-one |
|---|---|
| Topological Polar Surface Area | 81.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 590.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3R,4S)-4-[bis(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methyloxolan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.6 |
| Molecular Formula | C22H22O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UYKJDDXZIMXQNB-BXUZGUMPSA-N |
| Fcsp3 | 0.4090909090909091 |
| Logs | -5.132 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.38 |
| Compound Name | (3R,4S)-4-[bis(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methyl-tetrahydrofuran-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 414.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 414.131 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 414.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.662242000000002 |
| Inchi | InChI=1S/C22H22O8/c1-11-14(8-26-22(11)23)19(12-4-15(24-2)20-17(6-12)27-9-29-20)13-5-16(25-3)21-18(7-13)28-10-30-21/h4-7,11,14,19H,8-10H2,1-3H3/t11-,14-/m1/s1 |
| Smiles | C[C@@H]1[C@@H](COC1=O)C(C2=CC3=C(C(=C2)OC)OCO3)C4=CC5=C(C(=C4)OC)OCO5 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Silybum Marianum (Plant) Rel Props:Source_db:cmaup_ingredients