(1R,4S,7R)-1-(2-hydroxyethyl)-7-(hydroxymethyl)-2-oxabicyclo[2.2.1]heptan-7-ol
PubChem CID: 14466835
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| Compound Synonyms | CS-0024020 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 69.9 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CCC1C2 |
| Np Classifier Class | Iridoids monoterpenoids |
| Deep Smiles | OCC[C@]CC[C@H][C@@]5O)CO)))CO6 |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Oxanes |
| Scaffold Graph Node Level | C1CC2CC1CO2 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 208.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1R,4S,7R)-1-(2-hydroxyethyl)-7-(hydroxymethyl)-2-oxabicyclo[2.2.1]heptan-7-ol |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | -1.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H16O4 |
| Scaffold Graph Node Bond Level | C1CC2CC1CO2 |
| Inchi Key | ZTVGFVPGILCAPR-YIZRAAEISA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | cyclocerberidol |
| Esol Class | Highly soluble |
| Functional Groups | CO, COC |
| Compound Name | (1R,4S,7R)-1-(2-hydroxyethyl)-7-(hydroxymethyl)-2-oxabicyclo[2.2.1]heptan-7-ol |
| Exact Mass | 188.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 188.105 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 188.22 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C9H16O4/c10-4-3-8-2-1-7(5-13-8)9(8,12)6-11/h7,10-12H,1-6H2/t7-,8+,9-/m0/s1 |
| Smiles | C1C[C@]2([C@@]([C@@H]1CO2)(CO)O)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