Herbertenolide
PubChem CID: 15276377
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| Compound Synonyms | Herbertenolide, (3aS,9bR)-3a,8,9b-trimethyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one, (3aS,9bR)-3a,8,9b-trimethyl-2,3-dihydro-1H-cyclopenta(c)chromen-4-one, 86996-94-3 |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 351.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3aS,9bR)-3a,8,9b-trimethyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.0 |
| Molecular Formula | C15H18O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AJPFVAMFLSGCAO-HUUCEWRRSA-N |
| Fcsp3 | 0.5333333333333333 |
| Logs | -5.074 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.114 |
| Compound Name | Herbertenolide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 230.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 230.131 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 230.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.017579870588235 |
| Inchi | InChI=1S/C15H18O2/c1-10-5-6-12-11(9-10)14(2)7-4-8-15(14,3)13(16)17-12/h5-6,9H,4,7-8H2,1-3H3/t14-,15-/m1/s1 |
| Smiles | CC1=CC2=C(C=C1)OC(=O)[C@@]3([C@@]2(CCC3)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cinnamomum Philippinense (Plant) Rel Props:Source_db:cmaup_ingredients