(1R,4R,8S,10S,11R,14R)-11-ethyl-12-oxo-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradeca-2,5-diene-5-carboxylic acid
PubChem CID: 133561840
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| Compound Synonyms | beta-Dihydroplumericinic acid, 59204-61-4 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 82.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CC3CCCC4CCC2(C1)C43 |
| Np Classifier Class | Iridoids monoterpenoids |
| Deep Smiles | CC[C@H]C=O)O[C@@][C@H]5O[C@H][C@@H]5[C@@H]C=C8))C=CO6))C=O)O |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2OC3OCCC4CCC2(O1)C43 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 564.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1R,4R,8S,10S,11R,14R)-11-ethyl-12-oxo-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradeca-2,5-diene-5-carboxylic acid |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H14O6 |
| Scaffold Graph Node Bond Level | O=C1CC2OC3OC=CC4C=CC2(O1)C43 |
| Inchi Key | GRJLGDWPUYQSHL-MYHKTPMESA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | β-dihydroplumericinic acid |
| Esol Class | Very soluble |
| Functional Groups | CC=CC, COC(C)=O, CO[C@H]1CCC(C(=O)O)=CO1 |
| Compound Name | (1R,4R,8S,10S,11R,14R)-11-ethyl-12-oxo-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradeca-2,5-diene-5-carboxylic acid |
| Exact Mass | 278.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 278.079 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 278.26 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C14H14O6/c1-2-6-10-14(20-12(6)17)4-3-7-8(11(15)16)5-18-13(19-10)9(7)14/h3-7,9-10,13H,2H2,1H3,(H,15,16)/t6-,7+,9+,10+,13+,14-/m1/s1 |
| Smiles | CC[C@@H]1[C@H]2[C@]3(C=C[C@@H]4[C@H]3[C@H](O2)OC=C4C(=O)O)OC1=O |
| 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 Plumeria Rubra (Plant) Rel Props:Reference:ISBN:9788172361150