Cryptofauronyl acetate
PubChem CID: 91747306
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| Compound Synonyms | Cryptofauronyl acetate, IHEPBMIPFUVAAE-MLPHYNGHSA-N |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 35.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CC3CCC2C(C1)C3 |
| Np Classifier Class | Eudesmane sesquiterpenoids |
| Deep Smiles | CC=O)O[C@@H]CCCCC6O[C@H]C6)[C@H]C6)CC)C)))))))C |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Oxanes |
| Scaffold Graph Node Level | C1CC2CC3CCC2C(C1)O3 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 378.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(1R,4R,10R)-7-methyl-10-propan-2-yl-2-oxatricyclo[5.3.1.03,8]undecan-4-yl] acetate |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H26O3 |
| Scaffold Graph Node Bond Level | C1CC2CC3CCC2C(C1)O3 |
| Inchi Key | IHEPBMIPFUVAAE-MIROHHEDSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | cryptofauronyl acetate |
| Esol Class | Soluble |
| Functional Groups | CC(=O)OC, COC |
| Compound Name | Cryptofauronyl acetate |
| Exact Mass | 266.188 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 266.188 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 266.38 |
| 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/C16H26O3/c1-9(2)11-7-12-15-13(18-10(3)17)5-6-16(12,4)8-14(11)19-15/h9,11-15H,5-8H2,1-4H3/t11-,12?,13-,14-,15?,16?/m1/s1 |
| Smiles | CC(C)[C@H]1CC2C3[C@@H](CCC2(C[C@H]1O3)C)OC(=O)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 Valeriana Jatamansi (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199703)12:2<123::aid-ffj613>3.0.co;2-4 - 2. Outgoing r'ship
FOUND_INto/from Valeriana Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199709/10)12:5<359::aid-ffj660>3.0.co;2-g