Methyl 2,3-di-epi-cucurbate
PubChem CID: 91747484
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| Compound Synonyms | Methyl 2,3-di-epi-cucurbate, OOYCGMQJIWHWHA-WTSPWBOWSA-N |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCC1 |
| Np Classifier Class | Jasmonic acids |
| Deep Smiles | CC/C=CC[C@H]CO)CC[C@H]5CC=O)OC |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Fatty acyls |
| Scaffold Graph Node Level | C1CCCC1 |
| Classyfire Subclass | Lineolic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 248.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | methyl 2-[(1S,2R)-3-hydroxy-2-[(Z)-pent-2-enyl]cyclopentyl]acetate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H22O3 |
| Scaffold Graph Node Bond Level | C1CCCC1 |
| Inchi Key | OOYCGMQJIWHWHA-WTSPWBOWSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | methyl 2,3-di-epi-cucurbate |
| Esol Class | Soluble |
| Functional Groups | C/C=CC, CO, COC(C)=O |
| Compound Name | Methyl 2,3-di-epi-cucurbate |
| Exact Mass | 226.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 226.157 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 226.31 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C13H22O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-12,14H,3,6-9H2,1-2H3/b5-4-/t10-,11+,12?/m0/s1 |
| Smiles | CC/C=C\C[C@@H]1[C@@H](CCC1O)CC(=O)OC |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Octadecanoids |
- 1. Outgoing r'ship
FOUND_INto/from Aglaia Odorata (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199907/08)14:4<219::aid-ffj815>3.0.co;2-%23