5-[(3S,3aR,6R,6aR)-6-methoxy-6-(3,4,5-trimethoxyphenyl)-3,3a,4,6a-tetrahydro-1H-furo[3,4-c]furan-3-yl]-1,3-benzodioxole
PubChem CID: 10365381
Connections displayed (default: 10).
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| Topological Polar Surface Area | 73.8 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 604.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 5-[(3S,3aR,6R,6aR)-6-methoxy-6-(3,4,5-trimethoxyphenyl)-3,3a,4,6a-tetrahydro-1H-furo[3,4-c]furan-3-yl]-1,3-benzodioxole |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C23H26O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RQWOTJIYANUWKC-QQGMGGKWSA-N |
| Fcsp3 | 0.4782608695652174 |
| Logs | -0.264 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.098 |
| Compound Name | 5-[(3S,3aR,6R,6aR)-6-methoxy-6-(3,4,5-trimethoxyphenyl)-3,3a,4,6a-tetrahydro-1H-furo[3,4-c]furan-3-yl]-1,3-benzodioxole |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 430.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 430.163 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 430.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.005760212903226 |
| Inchi | InChI=1S/C23H26O8/c1-24-19-8-14(9-20(25-2)22(19)26-3)23(27-4)16-11-28-21(15(16)10-31-23)13-5-6-17-18(7-13)30-12-29-17/h5-9,15-16,21H,10-12H2,1-4H3/t15-,16-,21+,23-/m0/s1 |
| Smiles | COC1=CC(=CC(=C1OC)OC)[C@]2([C@H]3CO[C@@H]([C@H]3CO2)C4=CC5=C(C=C4)OCO5)OC |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Annua (Plant) Rel Props:Source_db:cmaup_ingredients