Umbellulol
PubChem CID: 561871
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| Compound Synonyms | Umbellulol, 3-Thujen-2-ol, stereoisomer, 3310-03-0, DTXSID60340136, 4-methyl-1-propan-2-ylbicyclo[3.1.0]hex-3-en-2-ol, 4-methyl-1-propan-2-ylbicyclo(3.1.0)hex-3-en-2-ol, 3-thujen-2-ol, DTXCID80291217, 1-Isopropyl-4-methylbicyclo[3.1.0]hex-3-en-2-ol # |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CC2C1 |
| Np Classifier Class | Thujane monoterpenoids |
| Deep Smiles | CC=CCCC5C3))CC)C)))O |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CC2CC2C1 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 217.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-methyl-1-propan-2-ylbicyclo[3.1.0]hex-3-en-2-ol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H16O |
| Scaffold Graph Node Bond Level | C1=CC2CC2C1 |
| Inchi Key | OJTQGSSVGDYALN-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | umbellulol |
| Esol Class | Very soluble |
| Functional Groups | CC=C(C)C, CO |
| Compound Name | Umbellulol |
| 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 | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C10H16O/c1-6(2)10-5-8(10)7(3)4-9(10)11/h4,6,8-9,11H,5H2,1-3H3 |
| Smiles | CC1=CC(C2(C1C2)C(C)C)O |
| 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 Cupressus Lusitanica (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1686 - 2. Outgoing r'ship
FOUND_INto/from Hedychium Spicatum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730100310 - 3. Outgoing r'ship
FOUND_INto/from Salvia Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1124