CID 91895389
PubChem CID: 91895389
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| Compound Synonyms | Epoxyparvinolide, 102227-61-2, 6H-Oxireno[5,6]cyclonona[1,2-b]furan-6-one, decahydro-7,7,9a-trimethyl-4-methylene-, AKOS032962169, FS-10080, (1S,10S)-4,13,13-trimethyl-9-methylidene-5,11-dioxatricyclo[8.3.0.04,6]tridecan-12-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 38.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCC3CC3CCC(C)C2C1 |
| Np Classifier Class | Caryophyllane sesquiterpenoids |
| Deep Smiles | C=CCCCOC3CC[C@@H][C@@H]%10OC=O)C5C)C))))))))C |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Lactones |
| Scaffold Graph Node Level | CC1CCC2OC2CCC2CC(O)OC12 |
| Classyfire Subclass | Gamma butyrolactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 412.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1S,10S)-4,13,13-trimethyl-9-methylidene-5,11-dioxatricyclo[8.3.0.04,6]tridecan-12-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H22O3 |
| Scaffold Graph Node Bond Level | C=C1CCC2OC2CCC2CC(=O)OC12 |
| Inchi Key | RJLKXMONMKZDGP-NGWKBDRKSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | epoxyparvinolide |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CC(=O)OC, CC1OC1(C)C |
| Compound Name | CID 91895389 |
| Exact Mass | 250.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 250.157 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 250.33 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H22O3/c1-9-5-6-11-15(4,18-11)8-7-10-12(9)17-13(16)14(10,2)3/h10-12H,1,5-8H2,2-4H3/t10-,11?,12-,15?/m1/s1 |
| Smiles | CC1([C@@H]2CCC3(C(O3)CCC(=C)[C@H]2OC1=O)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Pogostemon Pubescens (Plant) Rel Props:Reference:ISBN:9788185042138