(7S,8S,Rbiar)-6,6,7,8-tetrahydro-12,13-methylenedioxy-1,2,3,14-tetramethoxy-7,8-dimethyldibenzo[a,c]cycloocten-9-one
PubChem CID: 23259949
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| Compound Synonyms | tetramethoxy(dimethyl)[?]one, CHEMBL563561, (7S,8S,Rbiar)-6,6,7,8-tetrahydro-12,13-methylenedioxy-1,2,3,14-tetramethoxy-7,8-dimethyldibenzo[a,c]cycloocten-9-one |
|---|---|
| Topological Polar Surface Area | 72.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 612.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (9S,10S)-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-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.4 |
| Molecular Formula | C23H26O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SODNIZGPTDJTHN-RYUDHWBXSA-N |
| Fcsp3 | 0.4347826086956521 |
| Logs | -5.631 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.37 |
| Compound Name | (7S,8S,Rbiar)-6,6,7,8-tetrahydro-12,13-methylenedioxy-1,2,3,14-tetramethoxy-7,8-dimethyldibenzo[a,c]cycloocten-9-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 414.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 414.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 414.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.188414800000001 |
| Inchi | InChI=1S/C23H26O7/c1-11-7-13-8-15(25-3)20(26-4)22(27-5)17(13)18-14(19(24)12(11)2)9-16-21(23(18)28-6)30-10-29-16/h8-9,11-12H,7,10H2,1-6H3/t11-,12-/m0/s1 |
| Smiles | C[C@H]1CC2=CC(=C(C(=C2C3=C(C4=C(C=C3C(=O)[C@H]1C)OCO4)OC)OC)OC)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Schisandra Propinqua (Plant) Rel Props:Source_db:cmaup_ingredients