Didymochlaenone B
PubChem CID: 11617367
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| Compound Synonyms | Didymochlaenone B, (6S,7aR)-6-prop-2-enyl-7a-[(6-prop-2-enyl-1,3-benzodioxol-5-yl)oxy]-6,7-dihydro-1,3-benzodioxol-5-one, (6S,7aR)-6-prop-2-enyl-7a-((6-prop-2-enyl-1,3-benzodioxol-5-yl)oxy)-6,7-dihydro-1,3-benzodioxol-5-one, 877659-98-8 |
|---|---|
| Topological Polar Surface Area | 63.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 613.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (6S,7aR)-6-prop-2-enyl-7a-[(6-prop-2-enyl-1,3-benzodioxol-5-yl)oxy]-6,7-dihydro-1,3-benzodioxol-5-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C20H20O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | TXLALJSADHIRMA-XOBRGWDASA-N |
| Fcsp3 | 0.35 |
| Logs | -5.545 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.272 |
| Compound Name | Didymochlaenone B |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 356.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 356.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 356.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.0229880307692305 |
| Inchi | InChI=1S/C20H20O6/c1-3-5-13-7-17-18(23-11-22-17)9-16(13)26-20-10-14(6-4-2)15(21)8-19(20)24-12-25-20/h3-4,7-9,14H,1-2,5-6,10-12H2/t14-,20-/m0/s1 |
| Smiles | C=CC[C@H]1C[C@@]2(C(=CC1=O)OCO2)OC3=CC4=C(C=C3CC=C)OCO4 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aristolochia Triangularis (Plant) Rel Props:Source_db:cmaup_ingredients