6-[(3S,3aR,6R,6aR)-6-(3,4,5-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-4-methoxy-1,3-benzodioxole
PubChem CID: 12697528
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| Compound Synonyms | CHEMBL2374864, SCHEMBL17385614 |
|---|---|
| Topological Polar Surface Area | 73.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 590.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 6-[(3S,3aR,6R,6aR)-6-(3,4,5-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-4-methoxy-1,3-benzodioxole |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C23H26O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DHWUVPPRBIJJKS-LATRNWQMSA-N |
| Fcsp3 | 0.4782608695652174 |
| Logs | -4.585 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.241 |
| Compound Name | 6-[(3S,3aR,6R,6aR)-6-(3,4,5-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-4-methoxy-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 | -4.1317602129032265 |
| Inchi | InChI=1S/C23H26O8/c1-24-16-5-12(6-17(25-2)22(16)27-4)20-14-9-29-21(15(14)10-28-20)13-7-18(26-3)23-19(8-13)30-11-31-23/h5-8,14-15,20-21H,9-11H2,1-4H3/t14-,15-,20-,21+/m0/s1 |
| Smiles | COC1=CC(=CC2=C1OCO2)[C@@H]3[C@H]4CO[C@H]([C@H]4CO3)C5=CC(=C(C(=C5)OC)OC)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Marrubium Peregrinum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all