Diepicedrene-1-oxide
PubChem CID: 534683
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| Compound Synonyms | Diepicedrene-1-oxide, HETWPUJFGKDFMN-UHFFFAOYSA-N |
|---|---|
| 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 | C1CC2CC3CC4CC4C2(C1)C3 |
| Np Classifier Class | Cedrane and Isocedrane sesquiterpenoids |
| Deep Smiles | CCCOC3CCC7CC)C)C5CCC8C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Oxepanes |
| Scaffold Graph Node Level | C1CC2CC3CC4OC4C2(C1)C3 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 347.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,6,6,8-tetramethyl-10-oxatetracyclo[5.4.1.01,5.09,11]dodecane |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 4.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H24O |
| Scaffold Graph Node Bond Level | C1CC2CC3CC4OC4C2(C1)C3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HETWPUJFGKDFMN-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 1.0 |
| Logs | -5.645 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.413 |
| Synonyms | dieoicedren-1-oxide, diepicedrene-1-oxide |
| Esol Class | Soluble |
| Functional Groups | CC1OC1C |
| Compound Name | Diepicedrene-1-oxide |
| 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 | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.8207071999999997 |
| Inchi | InChI=1S/C15H24O/c1-8-5-6-11-14(3,4)10-7-15(8,11)13-12(16-13)9(10)2/h8-13H,5-7H2,1-4H3 |
| Smiles | CC1CCC2C13CC(C2(C)C)C(C4C3O4)C |
| 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
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FOUND_INto/from Dolomiaea Souliei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
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FOUND_INto/from Magnolia Champaca (Plant) Rel Props:Reference:ISBN:9770972795006 - 7. Outgoing r'ship
FOUND_INto/from Petroselinum Crispum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1321504 - 8. Outgoing r'ship
FOUND_INto/from Zingiber Zerumbet (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1281769