Boonein
PubChem CID: 17747980
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Boonein, WC2BAD993T, 85502-19-8, UNII-WC2BAD993T, (4aS,6S,7R,7aS)-Hexahydro-6-hydroxy-7-methylcyclopenta(C)pyran-1(3H)-one, Cyclopenta(C)pyran-1(3H)-one, hexahydro-6-hydroxy-7-methyl-, (4as-(4aalpha,6alpha,7alpha,7aalpha))-, (4aS,6S,7R,7aS)-6-hydroxy-7-methyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta(c)pyran-1-one, (4aS,6S,7R,7aS)-6-hydroxy-7-methyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one, SCHEMBL423461, DTXSID601045528, Q15410294, CYCLOPENTA(C)PYRAN-1(3H)-ONE, HEXAHYDRO-6-HYDROXY-7-METHYL-, (4AS-(4A.ALPHA.,6.ALPHA.,7.ALPHA.,7A.ALPHA.))- |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 12.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 202.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (4aS,6S,7R,7aS)-6-hydroxy-7-methyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.8 |
| Molecular Formula | C9H14O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WJMOFJJTTHNUOH-DKXJUACHSA-N |
| Fcsp3 | 0.8888888888888888 |
| Logs | -1.112 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.993 |
| Compound Name | Boonein |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 170.094 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 170.094 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 170.21 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.3866896 |
| Inchi | InChI=1S/C9H14O3/c1-5-7(10)4-6-2-3-12-9(11)8(5)6/h5-8,10H,2-4H2,1H3/t5-,6-,7-,8+/m0/s1 |
| Smiles | C[C@H]1[C@H](C[C@H]2[C@@H]1C(=O)OCC2)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Swertia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients