methyl (1R,2R,3S,3aR,8bS)-1-acetyloxy-3a-(1,3-benzodioxol-5-yl)-8b-hydroxy-6,8-dimethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate
PubChem CID: 10697870
Connections displayed (default: 10).
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| Topological Polar Surface Area | 119.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 953.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | methyl (1R,2R,3S,3aR,8bS)-1-acetyloxy-3a-(1,3-benzodioxol-5-yl)-8b-hydroxy-6,8-dimethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 3.1 |
| Molecular Formula | C30H28O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LKTVHWYLAFQHAX-KKPOPCGDSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -5.093 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.214 |
| Compound Name | methyl (1R,2R,3S,3aR,8bS)-1-acetyloxy-3a-(1,3-benzodioxol-5-yl)-8b-hydroxy-6,8-dimethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 548.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 548.168 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 548.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.986372800000002 |
| Inchi | InChI=1S/C30H28O10/c1-16(31)39-27-24(28(32)36-4)25(17-8-6-5-7-9-17)30(18-10-11-20-21(12-18)38-15-37-20)29(27,33)26-22(35-3)13-19(34-2)14-23(26)40-30/h5-14,24-25,27,33H,15H2,1-4H3/t24-,25-,27-,29+,30+/m1/s1 |
| Smiles | CC(=O)O[C@@H]1[C@@H]([C@H]([C@]2([C@@]1(C3=C(O2)C=C(C=C3OC)OC)O)C4=CC5=C(C=C4)OCO5)C6=CC=CC=C6)C(=O)OC |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ammodendron Karelinii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Citrus Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Duguetia Chrysocarpa (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Phaseolus Coccineus (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Pinus Yunnanensis (Plant) Rel Props:Source_db:cmaup_ingredients