4-[(3R,3aS,6R,6aS)-3-(7-methoxy-1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxyphenol
PubChem CID: 16215277
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| Compound Synonyms | CHEMBL222537 |
|---|---|
| Topological Polar Surface Area | 84.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 575.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 4-[(3R,3aS,6R,6aS)-3-(7-methoxy-1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxyphenol |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C22H24O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PALWAHQHFKVAGQ-HANNOOJCSA-N |
| Fcsp3 | 0.4545454545454545 |
| Logs | -4.048 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.029 |
| Compound Name | 4-[(3R,3aS,6R,6aS)-3-(7-methoxy-1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxyphenol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 416.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 416.147 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 416.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9124412000000013 |
| Inchi | InChI=1S/C22H24O8/c1-24-15-4-11(5-16(25-2)19(15)23)20-13-8-28-21(14(13)9-27-20)12-6-17(26-3)22-18(7-12)29-10-30-22/h4-7,13-14,20-21,23H,8-10H2,1-3H3/t13-,14-,20+,21+/m1/s1 |
| Smiles | COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H]3CO[C@H]([C@@H]3CO2)C4=CC5=C(C(=C4)OC)OCO5 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Peperomia Duclouxii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all