(2R,3R,3aR,7aR)-2-(1,3-benzodioxol-5-yl)-7a-hydroxy-3-methyl-3a-prop-2-enyl-3,4-dihydro-2H-1-benzofuran-7-one
PubChem CID: 101450210
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| Topological Polar Surface Area | 65.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 572.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2R,3R,3aR,7aR)-2-(1,3-benzodioxol-5-yl)-7a-hydroxy-3-methyl-3a-prop-2-enyl-3,4-dihydro-2H-1-benzofuran-7-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Is Pains | False |
| Molecular Formula | C19H20O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZWZOJVXHAOTSDM-FTNBBQJZSA-N |
| Fcsp3 | 0.4210526315789473 |
| Rotatable Bond Count | 3.0 |
| Compound Name | (2R,3R,3aR,7aR)-2-(1,3-benzodioxol-5-yl)-7a-hydroxy-3-methyl-3a-prop-2-enyl-3,4-dihydro-2H-1-benzofuran-7-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 328.131 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 328.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 328.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6835568000000007 |
| Inchi | InChI=1S/C19H20O5/c1-3-8-18-9-4-5-16(20)19(18,21)24-17(12(18)2)13-6-7-14-15(10-13)23-11-22-14/h3-7,10,12,17,21H,1,8-9,11H2,2H3/t12-,17+,18+,19-/m0/s1 |
| Smiles | C[C@H]1[C@@H](O[C@@]2([C@@]1(CC=CC2=O)CC=C)O)C3=CC4=C(C=C3)OCO4 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Woodsia Manchuriensis (Plant) Rel Props:Source_db:cmaup_ingredients