4-(trans)-Acetyl-3,6,8-trihydroxy-3-methyldihydronaphthalenone
PubChem CID: 10753168
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| Compound Synonyms | 263368-91-8, 4-(trans)-acetyl-3,6,8-trihydroxy-3-methyldihydronaphthalenone, CHEMBL504594, 1(2H)-Naphthalenone, 4-acetyl-3,4-dihydro-3,6,8-trihydroxy-3-methyl-, (3R,4R)-rel-, (3R,4R)-4-acetyl-3,6,8-trihydroxy-3-methyl-2,4-dihydronaphthalen-1-one, BDBM50259667, AKOS040761156, FS-9324, CS-0159170 |
|---|---|
| Topological Polar Surface Area | 94.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 380.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3R,4R)-4-acetyl-3,6,8-trihydroxy-3-methyl-2,4-dihydronaphthalen-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.0 |
| Molecular Formula | C13H14O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QDNOAZOXGLUUEB-CHWSQXEVSA-N |
| Fcsp3 | 0.3846153846153846 |
| Logs | -2.387 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.943 |
| Compound Name | 4-(trans)-Acetyl-3,6,8-trihydroxy-3-methyldihydronaphthalenone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 250.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 250.084 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 250.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.2148166666666667 |
| Inchi | InChI=1S/C13H14O5/c1-6(14)12-8-3-7(15)4-9(16)11(8)10(17)5-13(12,2)18/h3-4,12,15-16,18H,5H2,1-2H3/t12-,13-/m1/s1 |
| Smiles | CC(=O)[C@@H]1C2=C(C(=O)C[C@@]1(C)O)C(=CC(=C2)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Senna Siamea (Plant) Rel Props:Source_db:cmaup_ingredients