cis-Myrtanol
PubChem CID: 117419
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| Compound Synonyms | cis-Myrtanol, 15358-92-6, Myrtanol, cis-, Myrtanol, cis-(-)-, 9C2LHW9ZQJ, 473-01-8, 5GUL9KW53X, [(1R,2S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methanol, (1alpha,2beta,5alpha)-6,6-dimethylbicyclo[3.1.1]heptane-2-methanol, (1R-(1alpha,2beta,5alpha))-6,6-Dimethylbicyclo(3.1.1)heptane-2-methanol, (1alpha,2beta,5alpha)-6,6-Dimethylbicyclo(3.1.1)heptane-2-methanol, cis-Myrtenol, EINECS 207-459-8, UNII-9C2LHW9ZQJ, (R)-CIS-MYRTANOL, UNII-5GUL9KW53X, MYRTANOL, (R)-CIS-, (+/-)-CIS-MYRTANOL, SCHEMBL8991537, LDWAIHWGMRVEFR-IWSPIJDZSA-, Bicyclo[3.1.1]heptane-2-methanol, 6,6-dimethyl-, [1S-(1.alpha.,2.beta.,5.alpha.)]-, EINECS 239-396-7, AI3-36272, AI 3-36272, Q67879799, Bicyclo(3.1.1)heptane-2-methanol, 6,6-dimethyl-, cis-, (1R,2S,5R)-6,6-DIMETHYLBICYCLO(3.1.1)HEPTANE-2-METHANOL, Rel-((1R,2S,5R)-6,6-dimethylbicyclo[3.1.1]heptan-2-yl)methanol, REL-(1R,2S,5R)-6,6-DIMETHYLBICYCLO(3.1.1)HEPTANE-2-METHANOL, BICYCLO(3.1.1)HEPTANE-2-METHANOL, 6,6-DIMETHYL-, (1R,2S,5R)-REL-, BICYCLO(3.1.1)HEPTANE-2-METHANOL, 6,6-DIMETHYL-, (1R-(1.ALPHA.,2.BETA.,5.ALPHA.))-, InChI=1/C10H18O/c1-10(2)8-4-3-7(6-11)9(10)5-8/h7-9,11H,3-6H2,1-2H3/t7-,8-,9-/m1/s1 |
|---|---|
| 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 | C1CC2CC(C1)C2 |
| Np Classifier Class | Pinane monoterpenoids |
| Deep Smiles | OC[C@H]CC[C@@H]C[C@H]6C4C)C |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Prenol lipids |
| Description | Cis-myrtenol is a member of the class of compounds known as bicyclic monoterpenoids. Bicyclic monoterpenoids are monoterpenoids containing exactly 2 rings, which are fused to each other. Cis-myrtenol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Cis-myrtenol can be found in rosemary, which makes cis-myrtenol a potential biomarker for the consumption of this food product. |
| Scaffold Graph Node Level | C1CC2CC(C1)C2 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 162.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(1R,2S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methanol |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.5 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Monoterpenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H18O |
| Scaffold Graph Node Bond Level | C1CC2CC(C1)C2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LDWAIHWGMRVEFR-IWSPIJDZSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 1.0 |
| Logs | -2.03 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.344 |
| Synonyms | cis-myrtanol |
| Esol Class | Soluble |
| Functional Groups | CO |
| Compound Name | cis-Myrtanol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| 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 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.8786686000000006 |
| Inchi | InChI=1S/C10H18O/c1-10(2)8-4-3-7(6-11)9(10)5-8/h7-9,11H,3-6H2,1-2H3/t7-,8-,9-/m1/s1 |
| Smiles | CC1([C@@H]2CC[C@@H]([C@H]1C2)CO)C |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Bicyclic monoterpenoids |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
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FOUND_INto/from Artemisia Argyi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Artemisia Capillaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
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