Cedrane, 8-propoxy-
PubChem CID: 591419
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| Compound Synonyms | Cedryl propyl ether, 8-Propoxycedrane #, Cedrane, 8-propoxy-, TUDJGTBGFVLELQ-UHFFFAOYSA-N |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 9.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CC3CCCC3(C1)C2 |
| Np Classifier Class | Cedrane and Isocedrane sesquiterpenoids |
| Deep Smiles | CCCOCC)CCCCC6CC)C)C5CCC8C |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CC2CC3CCCC3(C1)C2 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 361.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,6,6,8-tetramethyl-8-propoxytricyclo[5.3.1.01,5]undecane |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C18H32O |
| Scaffold Graph Node Bond Level | C1CC2CC3CCCC3(C1)C2 |
| Inchi Key | TUDJGTBGFVLELQ-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | cedryl propyl ether |
| Esol Class | Moderately soluble |
| Functional Groups | COC |
| Compound Name | Cedrane, 8-propoxy- |
| Exact Mass | 264.245 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 264.245 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 264.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C18H32O/c1-6-11-19-17(5)9-10-18-12-15(17)16(3,4)14(18)8-7-13(18)2/h13-15H,6-12H2,1-5H3 |
| Smiles | CCCOC1(CCC23CC1C(C2CCC3C)(C)C)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 Brassica Napus (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10662616