(3aR,3bR,5S,6aR,7aS)-2,7a-dihydroxy-3,3a,5-trimethyl-1-oxo-4,6,6a,7-tetrahydro-3bH-cyclopenta[a]pentalene-5-carboxylic acid
PubChem CID: 102227583
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| Compound Synonyms | CHEBI:204028, (3aR,3bR,5S,6aR,7aS)-2,7a-dihydroxy-3,3a,5-trimethyl-1-oxo-4,6,6a,7-tetrahydro-3bH-cyclopenta[a]pentalene-5-carboxylic acid |
|---|---|
| Topological Polar Surface Area | 94.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 565.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (3aR,3bR,5S,6aR,7aS)-2,7a-dihydroxy-3,3a,5-trimethyl-1-oxo-4,6,6a,7-tetrahydro-3bH-cyclopenta[a]pentalene-5-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 0.9 |
| Molecular Formula | C15H20O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WWSCHJNVBFNZCH-FWYKCERLSA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -2.241 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.671 |
| Compound Name | (3aR,3bR,5S,6aR,7aS)-2,7a-dihydroxy-3,3a,5-trimethyl-1-oxo-4,6,6a,7-tetrahydro-3bH-cyclopenta[a]pentalene-5-carboxylic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 280.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 280.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 280.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1041839999999996 |
| Inchi | InChI=1S/C15H20O5/c1-7-10(16)11(17)15(20)5-8-4-13(2,12(18)19)6-9(8)14(7,15)3/h8-9,16,20H,4-6H2,1-3H3,(H,18,19)/t8-,9-,13+,14+,15-/m1/s1 |
| Smiles | CC1=C(C(=O)[C@]2([C@@]1([C@@H]3C[C@@](C[C@@H]3C2)(C)C(=O)O)C)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eucalyptus Maideni (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Pachysandra Procumbens (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Trema Dielsiana (Plant) Rel Props:Source_db:cmaup_ingredients