6(2H)-Benzofuranone, 2-(1,3-benzodioxol-5-yl)-3,3a,7,7a-tetrahydro-3a,4-dimethoxy-3-methyl-7-(2-propen-1-yl)-, (2R,3S,3aS,7S,7aR)-
PubChem CID: 11068719
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| Compound Synonyms | 6(2H)-Benzofuranone, 2-(1,3-benzodioxol-5-yl)-3,3a,7,7a-tetrahydro-3a,4-dimethoxy-3-methyl-7-(2-propen-1-yl)-, (2R,3S,3aS,7S,7aR)-, HY-N3891, AKOS040761726, CS-0024412, (2R,3S,3aS,7S,7aR)-2-(1,3-benzodioxol-5-yl)-3a,4-dimethoxy-3-methyl-7-prop-2-enyl-2,3,7,7a-tetrahydro-1-benzofuran-6-one |
|---|---|
| Topological Polar Surface Area | 63.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 630.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2R,3S,3aS,7S,7aR)-2-(1,3-benzodioxol-5-yl)-3a,4-dimethoxy-3-methyl-7-prop-2-enyl-2,3,7,7a-tetrahydro-1-benzofuran-6-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C21H24O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | COELSLLVNMRXHB-AMINHBBYSA-N |
| Fcsp3 | 0.4761904761904761 |
| Logs | -4.945 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.123 |
| Compound Name | 6(2H)-Benzofuranone, 2-(1,3-benzodioxol-5-yl)-3,3a,7,7a-tetrahydro-3a,4-dimethoxy-3-methyl-7-(2-propen-1-yl)-, (2R,3S,3aS,7S,7aR)- |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 372.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 372.157 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 372.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5206298444444455 |
| Inchi | InChI=1S/C21H24O6/c1-5-6-14-15(22)10-18(23-3)21(24-4)12(2)19(27-20(14)21)13-7-8-16-17(9-13)26-11-25-16/h5,7-10,12,14,19-20H,1,6,11H2,2-4H3/t12-,14+,19+,20+,21+/m0/s1 |
| Smiles | C[C@H]1[C@@H](O[C@H]2[C@@]1(C(=CC(=O)[C@H]2CC=C)OC)OC)C3=CC4=C(C=C3)OCO4 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Magnolia Biondii (Plant) Rel Props:Source_db:cmaup_ingredients