Pseudo-anisatin
PubChem CID: 6708809
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | PSEUDO-ANISATIN, KBio2_002475, Spectrum_001935, SpecPlus_000922, Spectrum3_001292, BSPBio_002923, KBioSS_002482, SPECTRUM240914, DivK1c_007018, KBio1_001962, KBio2_005043, KBio2_007611, KBio3_002143, CHEBI:177479, CCG-214749, SDCCGMLS-0066470.P001, NCGC00178389-01, SR-05000002553, SR-05000002553-1, BRD-K43770188-001-02-2, (1S,2S,4R,5S,6R,13S)-4,5,13-trihydroxy-2,6,13-trimethyl-8-oxatricyclo[4.4.3.01,5]tridecane-9,12-dione |
|---|---|
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 532.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,2S,4R,5S,6R,13S)-4,5,13-trihydroxy-2,6,13-trimethyl-8-oxatricyclo[4.4.3.01,5]tridecane-9,12-dione |
| Prediction Hob | 1.0 |
| Xlogp | -0.8 |
| Molecular Formula | C15H22O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NOHXYGXFTACADH-JHLBFKOCSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -2.874 |
| Rotatable Bond Count | 0.0 |
| Logd | -0.325 |
| Compound Name | Pseudo-anisatin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 298.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 298.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 298.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.1793769999999992 |
| Inchi | InChI=1S/C15H22O6/c1-8-4-9(16)15(20)12(2)7-21-11(18)6-14(8,15)5-10(17)13(12,3)19/h8-9,16,19-20H,4-7H2,1-3H3/t8-,9+,12-,13+,14-,15+/m0/s1 |
| Smiles | C[C@H]1C[C@H]([C@@]2([C@]13CC(=O)[C@@]([C@@]2(COC(=O)C3)C)(C)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Illicium Minwanense (Plant) Rel Props:Source_db:cmaup_ingredients