Drimane
PubChem CID: 9548719
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| Compound Synonyms | drimane, B6L7EVH458, (4aR,5S,6S,8aS)-1,1,4a,5,6-pentamethyldecahydronaphthalene, CHEBI:36474, 1,1,4a,5,6-pentamethyldecalin, Naphthalene, decahydro-1,2,5,5,8a-pentamethyl-, stereoisomer, (4AR,5S,6S,8AS)-DECAHYDRO-1,1,4A,5,6-PENTAMETHYLNAPHTHALENE, (1S,2S,4aS,8aR)-1,2,5,5,8a-pentamethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene, NAPHTHALENE, DECAHYDRO-1,1,4A,5,6-PENTAMETHYL-, (4AR-(4A.ALPHA.,5.ALPHA.,6.ALPHA.,8A.BETA.))-, Decahydro-1,2,5,5,8a-pentamethylnaphthalene stereoisomer, AKOS040751641, Q5814281, NAPHTHALENE, DECAHYDRO-1,1,4A,5,6-PENTAMETHYL-, (4AR-(4AALPHA,5ALPHA,6ALPHA,8ABETA))- |
|---|---|
| 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 | C1CCC2CCCCC2C1 |
| Np Classifier Class | Drimane sesquiterpenoids |
| Deep Smiles | C[C@H]CC[C@@H][C@][C@H]6C))C)CCCC6C)C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Polycyclic hydrocarbons |
| Scaffold Graph Node Level | C1CCC2CCCCC2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 240.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,2S,4aS,8aR)-1,2,5,5,8a-pentamethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene |
| Veber Rule | True |
| Classyfire Superclass | Hydrocarbons |
| Xlogp | 6.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H28 |
| Scaffold Graph Node Bond Level | C1CCC2CCCCC2C1 |
| Inchi Key | CVRSZZJUWRLRDE-PWNZVWSESA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | drimane |
| Esol Class | Moderately soluble |
| Compound Name | Drimane |
| Exact Mass | 208.219 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 208.219 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 208.38 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H28/c1-11-7-8-13-14(3,4)9-6-10-15(13,5)12(11)2/h11-13H,6-10H2,1-5H3/t11-,12-,13-,15+/m0/s1 |
| Smiles | C[C@H]1CC[C@@H]2[C@@]([C@H]1C)(CCCC2(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 Hedychium Spicatum (Plant) Rel Props:Reference:ISBN:9788171360536 - 2. Outgoing r'ship
FOUND_INto/from Persicaria Hydropiper (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/16608232