(6S,6aS,11aR)-3,6,9-trimethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene
PubChem CID: 163025439
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| Topological Polar Surface Area | 46.2 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 416.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (6S,6aS,11aR)-3,6,9-trimethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C18H18O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KGZXHPWOBPVKDK-BZSNNMDCSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -5.016 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.377 |
| Compound Name | (6S,6aS,11aR)-3,6,9-trimethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 314.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 314.115 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 314.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.83547635652174 |
| Inchi | InChI=1S/C18H18O5/c1-19-10-4-6-12-14(8-10)22-17-13-7-5-11(20-2)9-15(13)23-18(21-3)16(12)17/h4-9,16-18H,1-3H3/t16-,17-,18-/m0/s1 |
| Smiles | CO[C@@H]1[C@@H]2[C@H](C3=C(O1)C=C(C=C3)OC)OC4=C2C=CC(=C4)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Polygonum Salicifolium (Plant) Rel Props:Source_db:cmaup_ingredients