(1R,4S,5R)-1,4-dimethyl-8-methylidene-2-oxabicyclo[3.2.1]octane
PubChem CID: 11355587
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| Compound Synonyms | CTK0I9188, 21700-60-7, DTXSID60463258 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 9.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCC1CC2 |
| Np Classifier Class | Iridoids monoterpenoids |
| Deep Smiles | C[C@@H]CO[C@]C=C)[C@@H]6CC5))))C |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Oxepanes |
| Scaffold Graph Node Level | CC1C2CCOC1CC2 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 197.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1R,4S,5R)-1,4-dimethyl-8-methylidene-2-oxabicyclo[3.2.1]octane |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H16O |
| Scaffold Graph Node Bond Level | C=C1C2CCOC1CC2 |
| Inchi Key | MYWZEIPXJWLRJT-SZEHBUNVSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | 2-oxabicyclo(3.2.1) octane-1.4-dimethyl-8-methylene |
| Esol Class | Very soluble |
| Functional Groups | C=C(C)C, COC |
| Compound Name | (1R,4S,5R)-1,4-dimethyl-8-methylidene-2-oxabicyclo[3.2.1]octane |
| Exact Mass | 152.12 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 152.12 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 152.23 |
| 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/C10H16O/c1-7-6-11-10(3)5-4-9(7)8(10)2/h7,9H,2,4-6H2,1,3H3/t7-,9-,10-/m1/s1 |
| Smiles | C[C@@H]1CO[C@@]2(CC[C@H]1C2=C)C |
| 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 Curcuma Aromatica (Plant) Rel Props:Reference:https://doi.org/10.1080/0972-060x.2004.10643404