Bicyclo[3.1.0]hexan-1-ol, 2-methyl-5-(1-methylethyl)-
PubChem CID: 527259
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| Compound Synonyms | 406160-72-3, Bicyclo[3.1.0]hexan-1-ol, 2-methyl-5-(1-methylethyl)-, IKXCCPWTSIENLL-UHFFFAOYSA-N, DB-286112, Bicyclo[3.1.0]hexan-1-ol,2-methyl-5-(1-methylethyl)-(9ci) |
|---|---|
| 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 | CCCCCCC5C6)O))C)))))C |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CC2CC2C1 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 187.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-methyl-5-propan-2-ylbicyclo[3.1.0]hexan-1-ol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H18O |
| Scaffold Graph Node Bond Level | C1CC2CC2C1 |
| Inchi Key | IKXCCPWTSIENLL-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 3-thujanol, thujan-3-ol |
| Esol Class | Soluble |
| Functional Groups | CO |
| Compound Name | Bicyclo[3.1.0]hexan-1-ol, 2-methyl-5-(1-methylethyl)- |
| Exact Mass | 154.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 154.136 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 154.25 |
| 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/C10H18O/c1-7(2)9-5-4-8(3)10(9,11)6-9/h7-8,11H,4-6H2,1-3H3 |
| Smiles | CC1CCC2(C1(C2)O)C(C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
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FOUND_INto/from Juniperus Excelsa (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2008.10643633 - 4. Outgoing r'ship
FOUND_INto/from Litsea Cubeba (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2013.775081 - 5. Outgoing r'ship
FOUND_INto/from Salvia Nemorosa (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3389 - 6. Outgoing r'ship
FOUND_INto/from Salvia Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3389 - 7. Outgoing r'ship
FOUND_INto/from Salvia Pratensis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3389 - 8. Outgoing r'ship
FOUND_INto/from Salvia Sclarea (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3389 - 9. Outgoing r'ship
FOUND_INto/from Thymus Pulegioides (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10644041