Alpha-Santaldiol
PubChem CID: 44583958
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| Compound Synonyms | alpha-santaldiol, 2-(3-(2,3-dimethyl-3-tricyclo(2.2.1.02,6)heptanyl)propylidene)propane-1,3-diol, 2-[3-(2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl)propylidene]propane-1,3-diol, 2-(3-(2,3-dimethyl-4,5,6,7-tetrahydro-1H-tricyclo(2.2.1.0^(2,6))heptan-3-yl)propylidene)propane-1,3-diol, 2-[3-(2,3-dimethyl-4,5,6,7-tetrahydro-1H-tricyclo[2.2.1.0^{2,6}]heptan-3-yl)propylidene]propane-1,3-diol, CHEMBL459111, Q67879683, 173615-76-4 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1C2CC3C1C3C2 |
| Np Classifier Class | Santalane sesquiterpenoids |
| Deep Smiles | OCC=CCCCC)CCCC5C)C3C6))))))))))CO |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1C2CC3C1C3C2 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 342.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[3-(2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl)propylidene]propane-1,3-diol |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H24O2 |
| Scaffold Graph Node Bond Level | C1C2CC3C1C3C2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BPKXTDIRERUUAY-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8666666666666667 |
| Logs | -3.374 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.931 |
| Synonyms | α-santaldiol |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C, CO |
| Compound Name | Alpha-Santaldiol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 236.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 236.178 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 236.35 |
| 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 | -2.682701 |
| Inchi | InChI=1S/C15H24O2/c1-14(5-3-4-10(8-16)9-17)11-6-12-13(7-11)15(12,14)2/h4,11-13,16-17H,3,5-9H2,1-2H3 |
| Smiles | CC1(C2CC3C1(C3C2)C)CCC=C(CO)CO |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
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