(3S,4S)-4-[bis(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-(hydroxymethyl)oxolan-2-one
PubChem CID: 11711662
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| Compound Synonyms | CHEMBL525378 |
|---|---|
| Topological Polar Surface Area | 102.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 606.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3S,4S)-4-[bis(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-(hydroxymethyl)oxolan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C22H22O9 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IOLQZNZXIUEYRV-ZIAGYGMSSA-N |
| Fcsp3 | 0.4090909090909091 |
| Logs | -4.332 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.799 |
| Compound Name | (3S,4S)-4-[bis(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-(hydroxymethyl)oxolan-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 430.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 430.126 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 430.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.263787412903227 |
| Inchi | InChI=1S/C22H22O9/c1-25-15-3-11(5-17-20(15)30-9-28-17)19(14-8-27-22(24)13(14)7-23)12-4-16(26-2)21-18(6-12)29-10-31-21/h3-6,13-14,19,23H,7-10H2,1-2H3/t13-,14-/m1/s1 |
| Smiles | COC1=CC(=CC2=C1OCO2)C([C@@H]3COC(=O)[C@@H]3CO)C4=CC5=C(C(=C4)OC)OCO5 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Garcinia Gaudichaudii (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Gentiana Makinoi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Litsea Monopetala (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Metanarthecium Luteoviride (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Pandanus Tectorius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Sarcococca Saligna (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all