(2S)-3-methyl-2-(3-methylbut-2-enyl)-2,5-dihydrofuran
PubChem CID: 101600447
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 9.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCC1 |
| Np Classifier Class | Acyclic monoterpenoids |
| Deep Smiles | CC=CC[C@@H]OCC=C5C))))))))C |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Dihydrofurans |
| Scaffold Graph Node Level | C1CCOC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 185.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-3-methyl-2-(3-methylbut-2-enyl)-2,5-dihydrofuran |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H16O |
| Scaffold Graph Node Bond Level | C1=CCOC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OBWLQYFNTCZMSR-JTQLQIEISA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6 |
| Logs | -3.138 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.936 |
| Synonyms | alpha-dihydrorosefuran |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C, COC |
| Compound Name | (2S)-3-methyl-2-(3-methylbut-2-enyl)-2,5-dihydrofuran |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 152.12 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 152.12 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 152.23 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.0504694 |
| Inchi | InChI=1S/C10H16O/c1-8(2)4-5-10-9(3)6-7-11-10/h4,6,10H,5,7H2,1-3H3/t10-/m0/s1 |
| Smiles | CC1=CCO[C@H]1CC=C(C)C |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Pallens (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042145 - 2. Outgoing r'ship
FOUND_INto/from Nidema Boothii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all