(3aS,4R,7R)-1,4,9,9-Tetramethyl-5,6,7,8-tetrahydro-4H-3a,7-methanoazulene
PubChem CID: 74819450
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Cypera-2,4-diene, 2,4-Patchouladiene, DPHLFUXQEZYZAP-UHFFFAOYSA-N, (3aS,4R,7R)-1,4,9,9-Tetramethyl-5,6,7,8-tetrahydro-4H-3a,7-methanoazulene, 4H-3a,7-Methanoazulene, 5,6,7,8-tetrahydro-1,4,9,9-tetramethyl-, (3aS,4R,7R)-, 4H-3a,7-Methanoazulene, 5,6,7,8-tetrahydro-1,4,9,9-tetramethyl-, [3aS-(3a.alpha.,4.beta.,7.alpha.)]- |
|---|---|
| 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 | Patchoulane sesquiterpenoids |
| Deep Smiles | CC=CCCCC5C=C8))CC)CC6))))C)C |
| 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 | 369.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4,10,11,11-tetramethyltricyclo[5.3.1.01,5]undeca-2,4-diene |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H22 |
| Scaffold Graph Node Bond Level | C1=CC23CCCC(CC2=C1)C3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DPHLFUXQEZYZAP-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7333333333333333 |
| Logs | -5.501 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.535 |
| Synonyms | cypera-2,4-diene |
| Esol Class | Soluble |
| Functional Groups | CC1=C(C)CC=C1 |
| Compound Name | (3aS,4R,7R)-1,4,9,9-Tetramethyl-5,6,7,8-tetrahydro-4H-3a,7-methanoazulene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 202.172 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 202.172 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 202.33 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.784614199999999 |
| Inchi | InChI=1S/C15H22/c1-10-7-8-15-11(2)5-6-12(9-13(10)15)14(15,3)4/h7-8,11-12H,5-6,9H2,1-4H3 |
| Smiles | CC1CCC2CC3=C(C=CC13C2(C)C)C |
| Nring | 3.0 |
| 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 Cyperus Articulatus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9699418 - 2. Outgoing r'ship
FOUND_INto/from Cyperus Difformis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10644018 - 3. Outgoing r'ship
FOUND_INto/from Cyperus Rotundus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all