[(2R)-7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-5,10-dihydroxy-2-methyl-4-oxo-1,3-dihydroanthracen-2-yl] acetate
PubChem CID: 132988924
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| Topological Polar Surface Area | 93.1 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 781.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(2R)-7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-5,10-dihydroxy-2-methyl-4-oxo-1,3-dihydroanthracen-2-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 6.2 |
| Molecular Formula | C27H32O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YHJJTQGJZIXSQT-YOVUZZOLSA-N |
| Fcsp3 | 0.4074074074074074 |
| Logs | -4.265 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.838 |
| Compound Name | [(2R)-7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-5,10-dihydroxy-2-methyl-4-oxo-1,3-dihydroanthracen-2-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 452.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 452.22 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 452.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.260633824242426 |
| Inchi | InChI=1S/C27H32O6/c1-16(2)7-6-8-17(3)9-10-32-21-12-19-11-20-14-27(5,33-18(4)28)15-23(30)25(20)26(31)24(19)22(29)13-21/h7,9,11-13,29,31H,6,8,10,14-15H2,1-5H3/b17-9+/t27-/m1/s1 |
| Smiles | CC(=CCC/C(=C/COC1=CC(=C2C(=C1)C=C3C[C@@](CC(=O)C3=C2O)(C)OC(=O)C)O)/C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ajuga Ciliata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Psorospermum Febrifugum (Plant) Rel Props:Source_db:cmaup_ingredients