[(3S,4R,5S)-5-(1,3-benzodioxol-5-yl)-4-(hydroxymethyl)oxolan-3-yl]-(4-methoxy-1,3-benzodioxol-5-yl)methanone
PubChem CID: 11632717
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| Topological Polar Surface Area | 92.7 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 599.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(3S,4R,5S)-5-(1,3-benzodioxol-5-yl)-4-(hydroxymethyl)oxolan-3-yl]-(4-methoxy-1,3-benzodioxol-5-yl)methanone |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C21H20O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HRDPOIAEGBHOIR-IQUTYRLHSA-N |
| Fcsp3 | 0.3809523809523809 |
| Logs | -4.493 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.396 |
| Compound Name | [(3S,4R,5S)-5-(1,3-benzodioxol-5-yl)-4-(hydroxymethyl)oxolan-3-yl]-(4-methoxy-1,3-benzodioxol-5-yl)methanone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 400.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 400.116 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 400.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4955814965517247 |
| Inchi | InChI=1S/C21H20O8/c1-24-20-12(3-5-16-21(20)29-10-27-16)18(23)14-8-25-19(13(14)7-22)11-2-4-15-17(6-11)28-9-26-15/h2-6,13-14,19,22H,7-10H2,1H3/t13-,14+,19+/m0/s1 |
| Smiles | COC1=C(C=CC2=C1OCO2)C(=O)[C@@H]3CO[C@@H]([C@H]3CO)C4=CC5=C(C=C4)OCO5 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vitex Altissima (Plant) Rel Props:Source_db:cmaup_ingredients