methyl (1R,2R,3S,3aR,8bS)-3a-(3,4-dimethoxyphenyl)-1,8b-dihydroxy-6,8-dimethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate
PubChem CID: 10720804
Connections displayed (default: 10).
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| Topological Polar Surface Area | 113.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 833.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | methyl (1R,2R,3S,3aR,8bS)-3a-(3,4-dimethoxyphenyl)-1,8b-dihydroxy-6,8-dimethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 3.2 |
| Molecular Formula | C29H30O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OWHOEKLNSDNYTQ-IDAMAFBJSA-N |
| Fcsp3 | 0.3448275862068966 |
| Logs | -4.96 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.09 |
| Compound Name | methyl (1R,2R,3S,3aR,8bS)-3a-(3,4-dimethoxyphenyl)-1,8b-dihydroxy-6,8-dimethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 522.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 522.189 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 522.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.912036315789476 |
| Inchi | InChI=1S/C29H30O9/c1-33-18-14-21(36-4)25-22(15-18)38-29(17-11-12-19(34-2)20(13-17)35-3)24(16-9-7-6-8-10-16)23(27(31)37-5)26(30)28(25,29)32/h6-15,23-24,26,30,32H,1-5H3/t23-,24-,26-,28+,29+/m1/s1 |
| Smiles | COC1=C(C=C(C=C1)[C@]23[C@@H]([C@H]([C@H]([C@]2(C4=C(O3)C=C(C=C4OC)OC)O)O)C(=O)OC)C5=CC=CC=C5)OC |
| Nring | 5.0 |
| 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