Merulin A
PubChem CID: 46831716
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| Compound Synonyms | merulin A, (1S,6S,9R,10R)-10-hydroxy-2,2,6-trimethyl-7,8-dioxatricyclo(7.3.1.01,6)tridecan-5-one, (1S,6S,9R,10R)-10-hydroxy-2,2,6-trimethyl-7,8-dioxatricyclo[7.3.1.01,6]tridecan-5-one, CHEMBL1784537 |
|---|---|
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 391.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,6S,9R,10R)-10-hydroxy-2,2,6-trimethyl-7,8-dioxatricyclo[7.3.1.01,6]tridecan-5-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Molecular Formula | C14H22O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QYJVCFQEMCWLHS-MHWZDGSBSA-N |
| Fcsp3 | 0.9285714285714286 |
| Logs | -3.68 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.673 |
| Compound Name | Merulin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 254.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 254.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 254.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4437211999999993 |
| Inchi | InChI=1S/C14H22O4/c1-12(2)6-5-11(16)13(3)14(12)7-4-9(15)10(8-14)17-18-13/h9-10,15H,4-8H2,1-3H3/t9-,10-,13-,14+/m1/s1 |
| Smiles | C[C@@]12C(=O)CCC([C@@]13CC[C@H]([C@@H](C3)OO2)O)(C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Xylocarpus Granatum (Plant) Rel Props:Source_db:cmaup_ingredients