Kkviercikbqlqg-vgmnwlobsa-
PubChem CID: 14466830
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| Compound Synonyms | KKVIERCIKBQLQG-VGMNWLOBSA-, DTXSID001136757, 126594-65-8, 6-Oxabicyclo[3.1.0]hexane-1,2-dimethanol, 5-(2-hydroxyethyl)-, [1R-(1I+/-,2I(2),5I+/-)]-, InChI=1/C9H16O4/c10-4-3-8-2-1-7(5-11)9(8,6-12)13-8/h7,10-12H,1-6H2/t7-,8+,9+/m1/s1 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 73.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CC2C1 |
| Np Classifier Class | Iridoids monoterpenoids |
| Deep Smiles | OCC[C@@]CC[C@@H][C@@]5O6)CO)))CO |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Oxanes |
| Scaffold Graph Node Level | C1CC2OC2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 208.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 2-[(1S,4R,5R)-4,5-bis(hydroxymethyl)-6-oxabicyclo[3.1.0]hexan-1-yl]ethanol |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | -1.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H16O4 |
| Scaffold Graph Node Bond Level | C1CC2OC2C1 |
| Inchi Key | KKVIERCIKBQLQG-VGMNWLOBSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | epoxycerberidol |
| Esol Class | Highly soluble |
| Functional Groups | CO, C[C@@]1(C)O[C@@]1(C)C |
| Compound Name | Kkviercikbqlqg-vgmnwlobsa- |
| 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(5-11)9(8,6-12)13-8/h7,10-12H,1-6H2/t7-,8+,9+/m1/s1 |
| Smiles | C1C[C@@]2([C@]([C@H]1CO)(O2)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