Cerberidol
PubChem CID: 91884924
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| Compound Synonyms | Cerberidol, 126594-64-7, 2-[(3S)-2,3-bis(hydroxymethyl)cyclopenten-1-yl]ethanol, (S)-(3-(2-Hydroxyethyl)cyclopent-2-ene-1,2-diyl)dimethanol, starbld0005961, 2-Cyclopentene-1,2-dimethanol, 3-(2-hydroxyethyl)-, (S)-, (1S)-3-(2-Hydroxyethyl)-2-cyclopentene-1,2-dimethanol, AKOS032962354, FS-10276, CS-0023854, 2-[(3S)-2,3-BIS(HYDROXYMETHYL)CYCLOPENT-1-EN-1-YL]ETHANOL |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 60.7 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCC1 |
| Np Classifier Class | Iridoids monoterpenoids |
| Deep Smiles | OCCC=CCO))[C@H]CC5))CO |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCCC1 |
| Classyfire Subclass | Alcohols and polyols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 175.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 2-[(3S)-2,3-bis(hydroxymethyl)cyclopenten-1-yl]ethanol |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -1.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H16O3 |
| Scaffold Graph Node Bond Level | C1=CCCC1 |
| Inchi Key | SNRXLUZYBRTVHL-MRVPVSSYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | cerberidol |
| Esol Class | Highly soluble |
| Functional Groups | CC(C)=C(C)C, CO |
| Compound Name | Cerberidol |
| Exact Mass | 172.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 172.11 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 172.22 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C9H16O3/c10-4-3-7-1-2-8(5-11)9(7)6-12/h8,10-12H,1-6H2/t8-/m1/s1 |
| Smiles | C1CC(=C([C@H]1CO)CO)CCO |
| 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 Cerbera Manghas (Plant) Rel Props:Reference:ISBN:9788172362089; ISBN:9788185042145