(3R,3aS,6E,9S,10Z,11aS)-9-hydroxy-6-(hydroxymethyl)-3,10-dimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one
PubChem CID: 97548368
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCCCCCCCC2C1 |
| Np Classifier Class | Germacrane sesquiterpenoids |
| Deep Smiles | OC/C=C/C[C@H]O)/C=C[C@@H][C@@H]CC%10))[C@@H]C)C=O)O5))))))/C |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2CCCCCCCCC2O1 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 410.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (3R,3aS,6E,9S,10Z,11aS)-9-hydroxy-6-(hydroxymethyl)-3,10-dimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H22O4 |
| Scaffold Graph Node Bond Level | O=C1CC2CCC=CCCC=CC2O1 |
| Inchi Key | KUERQAIAYCRGOB-QKBHAPPPSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | shonachalin c |
| Esol Class | Very soluble |
| Functional Groups | C/C(C)=C/C, C/C=C(C)C, CO, COC(C)=O |
| Compound Name | (3R,3aS,6E,9S,10Z,11aS)-9-hydroxy-6-(hydroxymethyl)-3,10-dimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one |
| Exact Mass | 266.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 266.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 266.33 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H22O4/c1-9-7-14-12(10(2)15(18)19-14)5-3-11(8-16)4-6-13(9)17/h4,7,10,12-14,16-17H,3,5-6,8H2,1-2H3/b9-7-,11-4+/t10-,12+,13+,14-/m1/s1 |
| Smiles | C[C@@H]1[C@@H]2CC/C(=C\C[C@@H](/C(=C\[C@H]2OC1=O)/C)O)/CO |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Maritima (Plant) Rel Props:Reference:ISBN:9788185042138