(4S,4aR)-4,7-dimethyl-4,4a,5,6-tetrahydro-3H-cyclopenta[c]pyran-1-one
PubChem CID: 11073784
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC2CCCC12 |
| Np Classifier Class | Iridoids monoterpenoids |
| Deep Smiles | C[C@@H]COC=O)C=CCC[C@H]95)))C |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Lactones |
| Scaffold Graph Node Level | OC1OCCC2CCCC21 |
| Classyfire Subclass | Delta valerolactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 253.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (4S,4aR)-4,7-dimethyl-4,4a,5,6-tetrahydro-3H-cyclopenta[c]pyran-1-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H14O2 |
| Scaffold Graph Node Bond Level | O=C1OCCC2CCC=C12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BDXDSAWGUGHUQP-HTQZYQBOSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7 |
| Logs | -2.61 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.418 |
| Synonyms | neonepetalactone |
| Esol Class | Very soluble |
| Functional Groups | COC(=O)C(C)=C(C)C |
| Compound Name | (4S,4aR)-4,7-dimethyl-4,4a,5,6-tetrahydro-3H-cyclopenta[c]pyran-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 166.099 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 166.099 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 166.22 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -1.9856639999999999 |
| Inchi | InChI=1S/C10H14O2/c1-6-3-4-8-7(2)5-12-10(11)9(6)8/h7-8H,3-5H2,1-2H3/t7-,8-/m1/s1 |
| Smiles | C[C@@H]1COC(=O)C2=C(CC[C@H]12)C |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Actinidia Polygama (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Nepeta Cataria (Plant) Rel Props:Reference:ISBN:9780387706375