9-(1-Hydroperoxy-isopropyl)-6,12-dihydroxy-3,3-dimethyl-8H,9H-benzo[f]pyrano[6',5'-8,7]chromeno[3,2-d]oxepin-7-one
PubChem CID: 5481972
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 9-(1-Hydroperoxy-isopropyl)-6,12-dihydroxy-3,3-dimethyl-8H,9H-benzo[f]pyrano[6',5'-8,7]chromeno[3,2-d]oxepin-7-one |
|---|---|
| Topological Polar Surface Area | 115.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 860.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 16-(2-hydroperoxypropan-2-yl)-11,20-dihydroxy-7,7-dimethyl-2,8,17-trioxapentacyclo[12.9.0.03,12.04,9.018,23]tricosa-1(14),3(12),4(9),5,10,18(23),19,21-octaen-13-one |
| Nih Violation | True |
| Prediction Hob | 1.0 |
| Xlogp | 4.0 |
| Is Pains | False |
| Molecular Formula | C25H24O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FTIZDJNLUATQGK-UHFFFAOYSA-N |
| Fcsp3 | 0.32 |
| Rotatable Bond Count | 2.0 |
| Compound Name | 9-(1-Hydroperoxy-isopropyl)-6,12-dihydroxy-3,3-dimethyl-8H,9H-benzo[f]pyrano[6',5'-8,7]chromeno[3,2-d]oxepin-7-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 452.147 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 452.147 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 452.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.234533678787879 |
| Inchi | InChI=1S/C25H24O8/c1-24(2)8-7-14-18(32-24)11-16(27)20-21(28)15-10-19(25(3,4)33-29)30-17-9-12(26)5-6-13(17)22(15)31-23(14)20/h5-9,11,19,26-27,29H,10H2,1-4H3 |
| Smiles | CC1(C=CC2=C(O1)C=C(C3=C2OC4=C(C3=O)CC(OC5=C4C=CC(=C5)O)C(C)(C)OO)O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Morus Alba (Plant) Rel Props:Source_db:cmaup_ingredients