(+)-trans-Myrtanol
PubChem CID: 84880
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| Compound Synonyms | (+)-trans-Myrtanol, 15358-91-5, 132203-71-5, Myrtanol, trans-, (R)-trans-Myrtanol, Myrtanol, (R)-trans, DK224H8AJN, YHK8Y852SC, [(1R,2R,5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methanol, (1alpha,2alpha,5alpha)-6,6-dimethylbicyclo[3.1.1]heptane-2-methanol, (1alpha,2alpha,5alpha)-6,6-Dimethylbicyclo(3.1.1)heptane-2-methanol, ((1R,2R,5R)-6,6-Dimethylbicyclo(3.1.1)heptan-2-yl)methanol, Bicyclo(3.1.1)heptane-2-methanol, 6,6-dimethyl-, (1R,2R,5R)-, ((1R,2R,5R)-6,6-dimethylbicyclo[3.1.1]heptan-2-yl)methanol, EINECS 239-395-1, UNII-DK224H8AJN, UNII-YHK8Y852SC, SCHEMBL2466197, LDWAIHWGMRVEFR-DJLDLDEBSA-, (6,6-Dimethylbicyclo[3.1.1]hept-2-yl)methanol, [1S-(1.alpha.,2.alpha.,5.alpha.)]-, Bicyclo[3.1.1]heptane-2-methanol, 6,6-dimethyl-, [1S-(1.alpha.,2.alpha.,5.alpha.)]-, LDWAIHWGMRVEFR-DJLDLDEBSA-N, DTXSID901317239, rel-((1R,2R,5R)-6,6-dimethylbicyclo[3.1.1]heptan-2-yl)methanol, BICYCLO(3.1.1)HEPTANE-2-METHANOL, 6,6-DIMETHYL-, (1R,2R,5R)-REL-, 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+/m0/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 |
| Scaffold Graph Node Level | C1CC2CC(C1)C2 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 162.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(1R,2R,5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methanol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H18O |
| Scaffold Graph Node Bond Level | C1CC2CC(C1)C2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LDWAIHWGMRVEFR-DJLDLDEBSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 1.0 |
| Logs | -2.114 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.508 |
| Synonyms | trans-myrtanol |
| Esol Class | Soluble |
| Functional Groups | CO |
| Compound Name | (+)-trans-Myrtanol |
| 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 |
| 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+/m0/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 |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Argyi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Artemisia Capillaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Artemisia Montana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
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