(1S)-1-(3,4-dihydroxy-5-oxo-2,5-dihydrofuran-2-yl)ethane-1,2-diyl dipalmitate
PubChem CID: 90470792
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| Compound Synonyms | (1S)-1-(3,4-dihydroxy-5-oxo-2,5-dihydrofuran-2-yl)ethane-1,2-diyl dipalmitate |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 119.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC1 |
| Np Classifier Class | Wax monoesters |
| Deep Smiles | CCCCCCCCCCCCCCCC=O)OC[C@@H]COC=O)C=C5O))O)))))OC=O)CCCCCCCCCCCCCCC |
| Heavy Atom Count | 46.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Scaffold Graph Node Level | OC1CCCO1 |
| Classyfire Subclass | Tricarboxylic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 824.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(2S)-2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hexadecanoyloxyethyl] hexadecanoate |
| Veber Rule | False |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 14.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C38H68O8 |
| Scaffold Graph Node Bond Level | O=C1C=CCO1 |
| Inchi Key | KQZNFGJQTPAURD-XRRNFBIGSA-N |
| Silicos It Class | Insoluble |
| Rotatable Bond Count | 34.0 |
| Synonyms | l-ascorbyl dipalmitate |
| Esol Class | Insoluble |
| Functional Groups | CC(=O)OC, COC(C)=O, O=C1OCC(O)=C1O |
| Compound Name | (1S)-1-(3,4-dihydroxy-5-oxo-2,5-dihydrofuran-2-yl)ethane-1,2-diyl dipalmitate |
| Exact Mass | 652.491 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 652.491 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 652.9 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C38H68O8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(39)44-31-32(37-35(41)36(42)38(43)46-37)45-34(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h32,37,41-42H,3-31H2,1-2H3/t32-,37?/m0/s1 |
| Smiles | CCCCCCCCCCCCCCCC(=O)OC[C@@H](C1C(=C(C(=O)O1)O)O)OC(=O)CCCCCCCCCCCCCCC |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Rhizophora Apiculata (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.909748 - 2. Outgoing r'ship
FOUND_INto/from Rhizophora Mucronata (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.909748