Cedrane
PubChem CID: 9548702
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| Compound Synonyms | Cedrane, alpha-Cedrane, 13567-54-9, CHEBI:36530, (1S,2R,5S,7S,8R)-2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undecane, (1S,2R,5S,7S,8R)-2,6,6,8-tetramethyltricyclo[5.3.1.0(1,5)]undecane, [3R-(3alpha,3abeta,6alpha,7beta,8aalpha)]-octahydro-3,6,8,8-tetramethyl-1H-3a,7-methanoazulene, .alpha.-Cedrane, a-Cedrane, (1S,2R,5S,7S,8R)-2,6,6,8-Tetramethyltricyclo(5.3.1.0(1,5))undecane, (1S,2R,5S,7S,8R)-2,6,6,8-tetramethyltricyclo(5.3.1.01,5)undecane, (3R-(3a,3Abeta,6a,7b,8aalpha))-octahydro-3,6,8,8-tetramethyl-1H-3a,7-methanoazulene, [3R-(3a,3Abeta,6a,7b,8aalpha)]-octahydro-3,6,8,8-tetramethyl-1H-3a,7-methanoazulene, (3R-(3alpha,3Abeta,6alpha,7beta,8aalpha))-octahydro-3,6,8,8-tetramethyl-1H-3a,7-methanoazulene, Q27116872, (3R,8abeta)-2,3,3a,4,5,6,7,8a-Octahydro-3beta,6beta,8,8-tetramethyl-1H-3aalpha,7alpha-methanoazulene, 1H-3a,7-Methanoazulene, octahydro-3,6,8,8-tetramethyl-, (3R-(3alpha,3abeta,6alpha,7beta,8aalpha))- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 0.0 |
| 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 | C[C@@H]CC[C@@]C[C@@H]6CC)C)[C@@H]5CC[C@H]8C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CC2CC3CCCC3(C1)C2 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 278.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,2R,5S,7S,8R)-2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undecane |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H26 |
| Scaffold Graph Node Bond Level | C1CC2CC3CCCC3(C1)C2 |
| Inchi Key | JJTQQGNEXQKQRF-BIGJJFBESA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | cedrane |
| Esol Class | Moderately soluble |
| Compound Name | Cedrane |
| Exact Mass | 206.203 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 206.203 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 206.37 |
| Gi Absorption | False |
| 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/C15H26/c1-10-7-8-15-9-12(10)14(3,4)13(15)6-5-11(15)2/h10-13H,5-9H2,1-4H3/t10-,11-,12+,13+,15+/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]23C[C@@H]1C([C@@H]2CC[C@H]3C)(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 Chrysopogon Zizanioides (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/22474964 - 2. Outgoing r'ship
FOUND_INto/from Melissa Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10662588 - 3. Outgoing r'ship
FOUND_INto/from Trianthema Portulacastrum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2016.1205523