(4R,6R)-6-hexadecyl-4-hydroxy-4,6-dimethyl-tetrahydropyran-2-one
PubChem CID: 49831545
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| Compound Synonyms | CHEMBL1271053, (4R,6R)-6-hexadecyl-4-hydroxy-4,6-dimethyl-tetrahydropyran-2-one, (4R,6R)-6-Hexadecyl-4-hydroxy-4,6-dimethyltetrahydro-2H-pyran-2-one |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCCC1 |
| Deep Smiles | CCCCCCCCCCCCCCCC[C@@]C)OC=O)C[C@]C6)C)O |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Lactones |
| Scaffold Graph Node Level | OC1CCCCO1 |
| Classyfire Subclass | Delta valerolactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 382.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (4R,6R)-6-hexadecyl-4-hydroxy-4,6-dimethyloxan-2-one |
| Veber Rule | False |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 8.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H44O3 |
| Scaffold Graph Node Bond Level | O=C1CCCCO1 |
| Inchi Key | URHXXBPKNSVSQN-XZOQPEGZSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 15.0 |
| Synonyms | delta-lactone, δ -lactone, δ-lactone |
| Esol Class | Poorly soluble |
| Functional Groups | CC(=O)OC, CO |
| Compound Name | (4R,6R)-6-hexadecyl-4-hydroxy-4,6-dimethyl-tetrahydropyran-2-one |
| Exact Mass | 368.329 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 368.329 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 368.6 |
| 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 |
| Inchi | InChI=1S/C23H44O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(3)20-22(2,25)19-21(24)26-23/h25H,4-20H2,1-3H3/t22-,23+/m0/s1 |
| Smiles | CCCCCCCCCCCCCCCC[C@@]1(C[C@@](CC(=O)O1)(C)O)C |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
- 1. Outgoing r'ship
FOUND_INto/from Butea Monosperma (Plant) Rel Props:Reference:ISBN:9788172360481 - 2. Outgoing r'ship
FOUND_INto/from Clitoria Mariana (Plant) Rel Props:Reference:ISBN:9770972795006 - 3. Outgoing r'ship
FOUND_INto/from Clitoria Ternatea (Plant) Rel Props:Reference:ISBN:9788172363178 - 4. Outgoing r'ship
FOUND_INto/from Grewia Asiatica (Plant) Rel Props:Reference:ISBN:9788172363178 - 5. Outgoing r'ship
FOUND_INto/from Hierochloe Odorata (Plant) Rel Props:Reference:ISBN:9788172362300