methyl (3aR,3bR,5S,6aR,7aS)-2,7a-dihydroxy-3,3a,5-trimethyl-1-oxo-4,6,6a,7-tetrahydro-3bH-cyclopenta[a]pentalene-5-carboxylate
PubChem CID: 102227585
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| Compound Synonyms | CHEBI:212835, methyl (3aR,3bR,5S,6aR,7aS)-2,7a-dihydroxy-3,3a,5-trimethyl-1-oxo-4,6,6a,7-tetrahydro-3bH-cyclopenta[a]pentalene-5-carboxylate |
|---|---|
| Topological Polar Surface Area | 83.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 579.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | methyl (3aR,3bR,5S,6aR,7aS)-2,7a-dihydroxy-3,3a,5-trimethyl-1-oxo-4,6,6a,7-tetrahydro-3bH-cyclopenta[a]pentalene-5-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 1.3 |
| Molecular Formula | C16H22O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BZEAXBLCXACAHJ-OLGBICLBSA-N |
| Fcsp3 | 0.75 |
| Logs | -3.567 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.592 |
| Compound Name | methyl (3aR,3bR,5S,6aR,7aS)-2,7a-dihydroxy-3,3a,5-trimethyl-1-oxo-4,6,6a,7-tetrahydro-3bH-cyclopenta[a]pentalene-5-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 294.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 294.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 294.34 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.3330513999999996 |
| Inchi | InChI=1S/C16H22O5/c1-8-11(17)12(18)16(20)6-9-5-14(2,13(19)21-4)7-10(9)15(8,16)3/h9-10,17,20H,5-7H2,1-4H3/t9-,10-,14+,15+,16-/m1/s1 |
| Smiles | CC1=C(C(=O)[C@]2([C@@]1([C@@H]3C[C@@](C[C@@H]3C2)(C)C(=O)OC)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