Cyclopropa[5,6]naphth[1,8a-b]oxirene, decahydro-1,7,7,7b-tetramethyl-, (1R,3aS,4aR,6aR,7aS,7bR)-
PubChem CID: 111446
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| Compound Synonyms | Calarene epoxide, EINECS 272-995-1, 68926-75-0, Decahydro-1,7,7,7b-tetramethyl-cyclopropa(5,6)naphth(1,8a-b)oxirane, Cyclopropa(5,6)naphth(1,8a-b)oxirene, decahydro-1,7,7,7b-tetramethyl-, (1R,3aS,4aR,6aR,7aS,7bR)-, Cyclopropa[5,6]naphth[1,8a-b]oxirene, decahydro-1,7,7,7b-tetramethyl-, (1R,3aS,4aR,6aR,7aS,7bR)-, 1,10-epoxyaristolane, DTXSID90867760, NS00125861, 1,7,7,7b-Tetramethyldecahydrocyclopropa[5,6]naphtho[1,8a-b]oxirene #, (1R-(1alpha,3abeta,4aR*,6aalpha,7aalpha,7balpha))-Decahydro-1,7,7,7b-tetramethylcyclopropa(5,6)naphth(1,8a-b)oxirene, Cyclopropa5,6naphth1,8a-boxirene, decahydro-1,7,7,7b-tetramethyl-, (1R,3aS,4aR,6aR,7aS,7bR)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 12.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CC23CCC2CC2C3C1 |
| Np Classifier Class | Aristolane sesquiterpenoids |
| Deep Smiles | CCCCCCC6C)CCC3C)C))CC6)))))O3 |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CC2OC23CCC2CC2C3C1 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 360.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6,7,9,9-tetramethyl-2-oxatetracyclo[5.5.0.01,3.08,10]dodecane |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H24O |
| Scaffold Graph Node Bond Level | C1CC2OC23CCC2CC2C3C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UYPPHUAQDGUVKN-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 1.0 |
| Logs | -5.048 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.035 |
| Synonyms | calarene epoxide |
| Esol Class | Soluble |
| Functional Groups | CC1OC1(C)C |
| Compound Name | Cyclopropa[5,6]naphth[1,8a-b]oxirene, decahydro-1,7,7,7b-tetramethyl-, (1R,3aS,4aR,6aR,7aS,7bR)- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 220.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 220.183 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 220.35 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.5372071999999997 |
| Inchi | InChI=1S/C15H24O/c1-9-5-6-11-15(16-11)8-7-10-12(13(10,2)3)14(9,15)4/h9-12H,5-8H2,1-4H3 |
| Smiles | CC1CCC2C3(C1(C4C(C4(C)C)CC3)C)O2 |
| Nring | 4.0 |
| 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 Adenosma Indianum (Plant) Rel Props:Reference:https://doi.org/10.1155/2013/545760 - 2. Outgoing r'ship
FOUND_INto/from Aloysia Citriodora (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2003.9698610 - 3. Outgoing r'ship
FOUND_INto/from Carya Illinoinensis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1409655 - 4. Outgoing r'ship
FOUND_INto/from Origanum Majorana (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2011.10643601 - 5. Outgoing r'ship
FOUND_INto/from Panax Ginseng (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all