[(3R,4S,5S)-5-(3,4-dimethoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]-(3,4,5-trimethoxyphenyl)methanone
PubChem CID: 24787585
Connections displayed (default: 10).
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| Topological Polar Surface Area | 92.7 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 558.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(3R,4S,5S)-5-(3,4-dimethoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]-(3,4,5-trimethoxyphenyl)methanone |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C23H28O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QLEYCCSZYVKRKW-ZMPRRUGASA-N |
| Fcsp3 | 0.4347826086956521 |
| Logs | -4.494 |
| Rotatable Bond Count | 9.0 |
| Logd | 2.364 |
| Compound Name | [(3R,4S,5S)-5-(3,4-dimethoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]-(3,4,5-trimethoxyphenyl)methanone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 432.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 432.178 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 432.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5745594129032274 |
| Inchi | InChI=1S/C23H28O8/c1-26-17-7-6-13(8-18(17)27-2)22-15(11-24)16(12-31-22)21(25)14-9-19(28-3)23(30-5)20(10-14)29-4/h6-10,15-16,22,24H,11-12H2,1-5H3/t15-,16+,22-/m1/s1 |
| Smiles | COC1=C(C=C(C=C1)[C@@H]2[C@@H]([C@H](CO2)C(=O)C3=CC(=C(C(=C3)OC)OC)OC)CO)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bellardia Viscosa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dryopteris Arguta (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Hippocrepis Emerus (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Kopsia Lapidilecta (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Pinus Aristata (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Plenckia Populnea (Plant) Rel Props:Source_db:cmaup_ingredients