Bicyclo(3.1.1)heptan-3-ol, 2,6,6-trimethyl-, (1alpha,2beta,3alpha,5alpha)-
PubChem CID: 99038
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| Compound Synonyms | 2,6,6-Trimethylbicyclo[3.1.1]heptan-3-ol, 473-61-0, (+)-Isopinocampheol, Isopinocampheol, 3-Pinanol, stereoisomer, 24041-60-9, 25465-65-0, 3-Pinanol, 4,6,6-trimethyl-3-bicyclo[3.1.1]heptanol, (1R,2R,3R,5S)-(-)-Isopinocampheol, 27779-29-9, 2,6,6-Trimethylbicyclo(3.1.1)heptan-3-ol, Bicyclo[3.1.1]heptan-3-ol, 2,6,6-trimethyl-, (1.alpha.,2.beta.,3.alpha.,5.alpha.)-, pinan-3-ol, (1S,2S,3S,5R)-(+)-Isopinocampheol, EINECS 207-468-7, 4,6,6-trimethylbicyclo[3.1.1]heptan-3-ol, SCHEMBL220765, 51152-11-5, ZAA04160, MFCD00064146, NSC167499, AKOS000120849, HY-W048972, NSC-167499, SB84220, SY096803, DB-041486, DB-239555, CS-0101284, NS00029963, NS00079799, NS00082502, NS00083212, NS00083397, NS00084111, NS00088737, (1R, 2R, 3R, 5S)-(-)-isopiriocampheol, EN300-20761, 2,6,6-Trimethylbicyclo[3.1.1]heptan-3-ol #, A819190, Bicyclo(3.1.1)heptan-3-ol, 2,6,6-trimethyl-, (1alpha,2beta,3alpha,5alpha)-, Bicyclo[3.1.1]heptan-3-ol, 2,6,6-trimethyl-, (1.alpha.,2.beta.,3.beta.,5.alpha.)-, Bicyclo[3.1.1]heptan-3-ol,6,6-trimethyl-, (1.alpha.,2.beta.,3.alpha.,5.alpha.)-, Bicyclo[3.1.1]heptan-3-ol, 2,6,6-trimethyl-, [1R-(1.alpha.,2.alpha.,3.beta.,5.alpha.)]-, Bicyclo[3.1.1]heptan-3-ol, 2,6,6-trimethyl-, [1R-(1.alpha.,2.beta.,3.beta.,5.alpha.)]-, Bicyclo[3.1.1]heptan-3-ol, 2,6,6-trimethyl-, [1S-(1.alpha.,2.beta.,3.alpha.,5.alpha.)]- |
|---|---|
| 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 | OCCCCCC6C))C4C)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 | 174.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,6,6-trimethylbicyclo[3.1.1]heptan-3-ol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H18O |
| Scaffold Graph Node Bond Level | C1CC2CC(C1)C2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | REPVLJRCJUVQFA-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 1.0 |
| Logs | -3.097 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.982 |
| Synonyms | isopinocampheol |
| Esol Class | Soluble |
| Functional Groups | CO |
| Compound Name | Bicyclo(3.1.1)heptan-3-ol, 2,6,6-trimethyl-, (1alpha,2beta,3alpha,5alpha)- |
| 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 | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.4028685999999997 |
| Inchi | InChI=1S/C10H18O/c1-6-8-4-7(5-9(6)11)10(8,2)3/h6-9,11H,4-5H2,1-3H3 |
| Smiles | CC1C2CC(C2(C)C)CC1O |
| 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 Chrysanthemum Indicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Chrysanthemum Morifolium (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Salvia Nemorosa (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3389 - 4. Outgoing r'ship
FOUND_INto/from Salvia Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3389 - 5. Outgoing r'ship
FOUND_INto/from Salvia Pratensis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3389 - 6. Outgoing r'ship
FOUND_INto/from Salvia Sclarea (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3389 - 7. Outgoing r'ship
FOUND_INto/from Tagetes Erecta (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9698958