(3Z,4R,5R)-4-[[(3aS,7aR)-3a,7a-dihydro-1,3-benzodioxol-5-yl]methyl]-3-(1,3-benzodioxol-5-ylmethylidene)-5-hydroxyoxolan-2-one
PubChem CID: 162942960
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| Topological Polar Surface Area | 83.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 696.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (3Z,4R,5R)-4-[[(3aS,7aR)-3a,7a-dihydro-1,3-benzodioxol-5-yl]methyl]-3-(1,3-benzodioxol-5-ylmethylidene)-5-hydroxyoxolan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Molecular Formula | C20H18O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IHMAMRUMPOORBY-VGDKLIQFSA-N |
| Fcsp3 | 0.35 |
| Logs | -4.168 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.139 |
| Compound Name | (3Z,4R,5R)-4-[[(3aS,7aR)-3a,7a-dihydro-1,3-benzodioxol-5-yl]methyl]-3-(1,3-benzodioxol-5-ylmethylidene)-5-hydroxyoxolan-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 370.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 370.105 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 370.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.2366578444444456 |
| Inchi | InChI=1S/C20H18O7/c21-19-13(5-11-1-3-15-17(7-11)25-9-23-15)14(20(22)27-19)6-12-2-4-16-18(8-12)26-10-24-16/h1-5,7-8,14,16,18,20,22H,6,9-10H2/b13-5-/t14-,16-,18+,20-/m1/s1 |
| Smiles | C1O[C@@H]2C=CC(=C[C@@H]2O1)C[C@H]\3[C@@H](OC(=O)/C3=C\C4=CC5=C(C=C4)OCO5)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pterocarpus Santalinus (Plant) Rel Props:Source_db:cmaup_ingredients