(3E,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dihydroxyphenyl)methylidene]oxolan-2-one
PubChem CID: 17754955
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| Topological Polar Surface Area | 85.2 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 532.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3E,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dihydroxyphenyl)methylidene]oxolan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C19H16O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GWOSVBIYCRFNFK-VYAXBHEWSA-N |
| Fcsp3 | 0.2105263157894736 |
| Logs | -3.775 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.254 |
| Compound Name | (3E,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dihydroxyphenyl)methylidene]oxolan-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 340.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 340.095 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 340.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.060252200000001 |
| Inchi | InChI=1S/C19H16O6/c20-15-3-1-12(7-16(15)21)6-14-13(9-23-19(14)22)5-11-2-4-17-18(8-11)25-10-24-17/h1-4,6-8,13,20-21H,5,9-10H2/b14-6+/t13-/m0/s1 |
| Smiles | C1[C@@H](/C(=C\C2=CC(=C(C=C2)O)O)/C(=O)O1)CC3=CC4=C(C=C3)OCO4 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Distemonanthus Benthamianus (Plant) Rel Props:Source_db:cmaup_ingredients