4-[(3S,3aR,6S,6aR)-6-(4-methyl-1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenol
PubChem CID: 44559453
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| Compound Synonyms | CHEMBL462823 |
|---|---|
| Topological Polar Surface Area | 66.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 529.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 4-[(3S,3aR,6S,6aR)-6-(4-methyl-1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenol |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C21H22O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OFCHTGCBFRTISG-VUEDXXQZSA-N |
| Fcsp3 | 0.4285714285714285 |
| Logs | -4.883 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.445 |
| Compound Name | 4-[(3S,3aR,6S,6aR)-6-(4-methyl-1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 370.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 370.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 370.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.05657508888889 |
| Inchi | InChI=1S/C21H22O6/c1-11-13(4-6-17-19(11)27-10-26-17)21-15-9-24-20(14(15)8-25-21)12-3-5-16(22)18(7-12)23-2/h3-7,14-15,20-22H,8-10H2,1-2H3/t14-,15-,20+,21+/m0/s1 |
| Smiles | CC1=C(C=CC2=C1OCO2)[C@@H]3[C@H]4CO[C@@H]([C@H]4CO3)C5=CC(=C(C=C5)O)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Magnolia Praecocissima (Plant) Rel Props:Source_db:cmaup_ingredients