6-[(3R,3aR,6S,6aR)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-4-methoxy-1,3-benzodioxole
PubChem CID: 489947
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| Compound Synonyms | (+)-5'-Demethoxyepiexcelsin, 6-[(3R,3aR,6S,6aR)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-4-methoxy-1,3-benzodioxole, 6-(4-Benzo[1,3]dioxol-5-yl-tetrahydro-furo[3,4-c]furan-1-yl)-4-methoxy-benzo[1,3]dioxole, 1,3-benzodioxole, 6-[(1S,3aR,4R,6aR)-4-(1,3-benzodioxol-5-yl)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl]-4-methoxy-, 6-(6-(2H-Benzo[3,4-d]1,3-dioxolen-5-yl)(2S,6R)-3,7-dioxabicyclo[3.3.0]oct-2-yl)-4-methoxy-2H-benzo[d]1,3-dioxolene, InChI=1/C21H20O7/c1-22-17-5-12(6-18-21(17)28-10-27-18)20-14-8-23-19(13(14)7-24-20)11-2-3-15-16(4-11)26-9-25-15/h2-6,13-14,19-20H,7-10H2,1H3/t13-,14-,19-,20+/m0/s, rel-6-[(1R,3aS,4S,6aS)-4-(1,3-benzodioxol-5-yl)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl]-4-methoxy-1,3-benzodioxole |
|---|---|
| Topological Polar Surface Area | 64.599 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 573.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 6-[(3R,3aR,6S,6aR)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-4-methoxy-1,3-benzodioxole |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Molecular Formula | C21H20O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FHVJDYZMZCJFRZ-WZBLMQSHSA-N |
| Fcsp3 | 0.4285714285714285 |
| Logs | -5.85 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.242 |
| Compound Name | 6-[(3R,3aR,6S,6aR)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-4-methoxy-1,3-benzodioxole |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 384.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 384.121 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 384.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.011823657142858 |
| Inchi | InChI=1S/C21H20O7/c1-22-17-5-12(6-18-21(17)28-10-27-18)20-14-8-23-19(13(14)7-24-20)11-2-3-15-16(4-11)26-9-25-15/h2-6,13-14,19-20H,7-10H2,1H3/t13-,14-,19-,20+/m0/s1 |
| Smiles | COC1=CC(=CC2=C1OCO2)[C@@H]3[C@H]4CO[C@H]([C@H]4CO3)C5=CC6=C(C=C5)OCO6 |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Litsea Verticillata (Plant) Rel Props:Source_db:cmaup_ingredients