(11R,13R)-9-hydroxy-6-(4-hydroxyphenyl)-14,14-dimethyl-4,12,15-trioxatetracyclo[8.5.0.03,8.011,13]pentadeca-1(10),2,5,8-tetraen-7-one
PubChem CID: 162932993
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 88.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 634.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (11R,13R)-9-hydroxy-6-(4-hydroxyphenyl)-14,14-dimethyl-4,12,15-trioxatetracyclo[8.5.0.03,8.011,13]pentadeca-1(10),2,5,8-tetraen-7-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C20H16O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VTCPKAZOZJPWSB-RTBURBONSA-N |
| Fcsp3 | 0.25 |
| Logs | -4.125 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.706 |
| Compound Name | (11R,13R)-9-hydroxy-6-(4-hydroxyphenyl)-14,14-dimethyl-4,12,15-trioxatetracyclo[8.5.0.03,8.011,13]pentadeca-1(10),2,5,8-tetraen-7-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 352.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 352.095 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 352.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.749505015384616 |
| Inchi | InChI=1S/C20H16O6/c1-20(2)19-18(25-19)15-13(26-20)7-12-14(17(15)23)16(22)11(8-24-12)9-3-5-10(21)6-4-9/h3-8,18-19,21,23H,1-2H3/t18-,19-/m1/s1 |
| Smiles | CC1([C@H]2[C@H](O2)C3=C(O1)C=C4C(=C3O)C(=O)C(=CO4)C5=CC=C(C=C5)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Amaranthus Spinosus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Piper Dilatatum (Plant) Rel Props:Source_db:cmaup_ingredients