Benzo[3,4]cycloocta[1,2-f][1,3]benzodioxole, 2-butenoic acid deriv.
PubChem CID: 5318814
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| Compound Synonyms | Schisanwilsonin N, Benzo[3,4]cycloocta[1,2-f][1,3]benzodioxole, 2-butenoic acid deriv., Angeloylisogomisin O, 83864-70-4 |
|---|---|
| Topological Polar Surface Area | 81.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 786.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(9S,10S,11R)-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] (E)-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 5.8 |
| Molecular Formula | C28H34O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PZUDCPSZWPLXKT-VDJLVHAZSA-N |
| Fcsp3 | 0.4642857142857143 |
| Logs | -5.757 |
| Rotatable Bond Count | 7.0 |
| Logd | 4.028 |
| Compound Name | Benzo[3,4]cycloocta[1,2-f][1,3]benzodioxole, 2-butenoic acid deriv., Angeloylisogomisin O |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 498.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 498.225 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 498.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.363513066666669 |
| Inchi | InChI=1S/C28H34O8/c1-9-14(2)28(29)36-23-16(4)15(3)10-17-11-19(30-5)24(31-6)26(32-7)21(17)22-18(23)12-20-25(27(22)33-8)35-13-34-20/h9,11-12,15-16,23H,10,13H2,1-8H3/b14-9+/t15-,16-,23+/m0/s1 |
| Smiles | C/C=C(\C)/C(=O)O[C@@H]1[C@H]([C@H](CC2=CC(=C(C(=C2C3=C(C4=C(C=C13)OCO4)OC)OC)OC)OC)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Schisandra Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients