6-Deoxypseudoanisatin
PubChem CID: 3081646
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| Compound Synonyms | 6-Deoxypseudoanisatin, 116085-02-0, 4,5-Dihydroxy-2,6,13-trimethyl-8-oxatricyclo[4.4.3.01,5]tridecane-9,12-dione, 1,5a-Propano-5aH-cyclopent(d)oxepin-4,10(5H)-dione, hexahydro-8,8a-dihydroxy-1,6,11-trimethyl-, (1S-(1alpha,5aalpha,6beta,8beta,8aalpha,11R*))-, DTXSID80921906, 8,8a-Dihydroxy-1,6,11-trimethylhexahydro-1,5a-propanocyclopenta[d]oxepine-4,10(5H)-dione |
|---|---|
| Topological Polar Surface Area | 83.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 489.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4,5-dihydroxy-2,6,13-trimethyl-8-oxatricyclo[4.4.3.01,5]tridecane-9,12-dione |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 0.1 |
| Is Pains | False |
| Molecular Formula | C15H22O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PZVGVKOLTVKLNQ-UHFFFAOYSA-N |
| Fcsp3 | 0.8666666666666667 |
| Rotatable Bond Count | 0.0 |
| Compound Name | 6-Deoxypseudoanisatin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 282.147 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 282.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 282.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.6660831999999997 |
| Inchi | InChI=1S/C15H22O5/c1-8-4-11(17)15(19)13(3)7-20-12(18)6-14(8,15)5-10(16)9(13)2/h8-9,11,17,19H,4-7H2,1-3H3 |
| Smiles | CC1CC(C2(C13CC(=O)C(C2(COC(=O)C3)C)C)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Illicium Minwanense (Plant) Rel Props:Source_db:cmaup_ingredients