[(3R,4R,5S)-5-(1,3-benzodioxol-5-yl)-4-(hydroxymethyl)oxolan-3-yl]-(3,4,5-trimethoxyphenyl)methanone
PubChem CID: 10024919
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| Topological Polar Surface Area | 92.7 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 571.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(3R,4R,5S)-5-(1,3-benzodioxol-5-yl)-4-(hydroxymethyl)oxolan-3-yl]-(3,4,5-trimethoxyphenyl)methanone |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Molecular Formula | C22H24O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IHYABEGFQYPORI-VFCRVFHLSA-N |
| Fcsp3 | 0.4090909090909091 |
| Logs | -4.611 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.459 |
| Compound Name | [(3R,4R,5S)-5-(1,3-benzodioxol-5-yl)-4-(hydroxymethyl)oxolan-3-yl]-(3,4,5-trimethoxyphenyl)methanone |
| 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 | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5347412000000005 |
| Inchi | InChI=1S/C22H24O8/c1-25-18-7-13(8-19(26-2)22(18)27-3)20(24)15-10-28-21(14(15)9-23)12-4-5-16-17(6-12)30-11-29-16/h4-8,14-15,21,23H,9-11H2,1-3H3/t14-,15-,21+/m0/s1 |
| Smiles | COC1=CC(=CC(=C1OC)OC)C(=O)[C@H]2CO[C@@H]([C@H]2CO)C3=CC4=C(C=C3)OCO4 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hernandia Nymphaeifolia (Plant) Rel Props:Source_db:cmaup_ingredients