(2R,5S)-2-methyl-5-(6-methylhept-5-en-2-yl)bicyclo[3.1.0]hexan-2-ol
PubChem CID: 6428435
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| Compound Synonyms | cis-Sesquisabinene hydrate, IRDFGGRWKUKANK-CVSAEHQPSA-N |
|---|---|
| Ghose Rule | True |
| 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 | Cyclobisabolane sesquiterpenoids |
| Deep Smiles | CC=CCCC[C@@]CC[C@@]C5C6))C)O)))))C)))))C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Description | Cis-sesquisabinene hydrate is a member of the class of compounds known as sesquiterpenoids. Sesquiterpenoids are terpenes with three consecutive isoprene units. Cis-sesquisabinene hydrate is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Cis-sesquisabinene hydrate can be found in ginger, which makes cis-sesquisabinene hydrate a potential biomarker for the consumption of this food product. |
| Scaffold Graph Node Level | C1CC2CC2C1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 303.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2R,5S)-2-methyl-5-(6-methylhept-5-en-2-yl)bicyclo[3.1.0]hexan-2-ol |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.1 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Sesquiterpenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H26O |
| Scaffold Graph Node Bond Level | C1CC2CC2C1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IRDFGGRWKUKANK-CVSAEHQPSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8666666666666667 |
| Logs | -4.392 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.389 |
| Synonyms | (z)-&beta, -sesquisabinene hydrate, (z)-sesquisabinenehydrate, Cis-sesquisabinenhydrate, Sesquisabinene hydrate (cis), 7-Epi-cis-sesquisabinene hydric acid, cis-Sesquisabinene hydric acid, 7-epi-cis-sesquisabinene hydrate, cis-sesquisabinene hydrate, sesquisabinene hydrate,cis- |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C, CO |
| Compound Name | (2R,5S)-2-methyl-5-(6-methylhept-5-en-2-yl)bicyclo[3.1.0]hexan-2-ol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 222.198 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 222.198 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 222.37 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -3.5251063999999994 |
| Inchi | InChI=1S/C15H26O/c1-11(2)6-5-7-12(3)15-9-8-14(4,16)13(15)10-15/h6,12-13,16H,5,7-10H2,1-4H3/t12?,13?,14-,15+/m1/s1 |
| Smiles | CC(CCC=C(C)C)[C@@]12CC[C@@](C1C2)(C)O |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Sesquiterpenoids |
| Np Classifier Superclass | Sesquiterpenoids |
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