4-[(12S,14S,15R)-9-methoxy-5,5,13,13-tetramethyl-6-oxatetracyclo[8.5.0.02,7.012,15]pentadeca-1,3,7,9-tetraen-14-yl]benzene-1,2-diol
PubChem CID: 16080289
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 58.9 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 670.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 4-[(12S,14S,15R)-9-methoxy-5,5,13,13-tetramethyl-6-oxatetracyclo[8.5.0.02,7.012,15]pentadeca-1,3,7,9-tetraen-14-yl]benzene-1,2-diol |
| Prediction Hob | 1.0 |
| Xlogp | 5.2 |
| Molecular Formula | C25H28O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SXWKVOUWXXHZAC-GMWOSMDTSA-N |
| Fcsp3 | 0.44 |
| Logs | -1.993 |
| Rotatable Bond Count | 2.0 |
| Logd | -0.231 |
| Compound Name | 4-[(12S,14S,15R)-9-methoxy-5,5,13,13-tetramethyl-6-oxatetracyclo[8.5.0.02,7.012,15]pentadeca-1,3,7,9-tetraen-14-yl]benzene-1,2-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 392.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 392.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 392.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.698475896551725 |
| Inchi | InChI=1S/C25H28O4/c1-24(2)9-8-14-20(29-24)12-19(28-5)15-11-16-22(21(14)15)23(25(16,3)4)13-6-7-17(26)18(27)10-13/h6-10,12,16,22-23,26-27H,11H2,1-5H3/t16-,22-,23-/m0/s1 |
| Smiles | CC1(C=CC2=C3[C@@H]4[C@H](CC3=C(C=C2O1)OC)C([C@H]4C5=CC(=C(C=C5)O)O)(C)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Solanum Sarrachoides (Plant) Rel Props:Source_db:cmaup_ingredients