alpha-Santalol
PubChem CID: 11085337
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| Compound Synonyms | 115-71-9, ALPHA-SANTALOL, (Z)-alpha-Santalol, 2-Penten-1-ol, 5-[(1R,3R,6S)-2,3-dimethyltricyclo[2.2.1.02,6]hept-3-yl]-2-methyl-, (2Z)-, cis-.alpha.-Santalol, (+)-.alpha.-Santalol, 15X09F2755, (Z)-5-[(1S,3R,6R)-2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl]-2-methylpent-2-en-1-ol, 5-(2,3-dimethyltricyclo[2.2.1.02,6]hept-3-yl)-2-methylpent-2-en-1-ol, stereoisomer, .alpha.-Santalol, Argeol, Arheol, 2-Penten-1-ol, 5-((1R,3R,6S)-2,3-dimethyltricyclo(2.2.1.02,6)hept-3-yl)-2-methyl-, (2Z)-, HSDB 3421, 5-(2,3-Dimethyltricyclo(2.2.1.02,6)hept-3-yl)-2-methylpent-2-en-1-ol, stereoisomer, Santalol, alpha-, UNII-15X09F2755, EINECS 204-102-8, .ALPHA.-SANTLOL, SANTALOL, .ALPHA., SANTALOL, .ALPHA.-, ALPHA-SANTALOL [HSDB], CHEMBL512210, .ALPHA.-SANTALOL [MI], DTXSID9051587, 12-ALPHA-SANTALEN-14-OL, 2-Penten-1-ol, 5-(2,3-dimethyltricyclo(2.2.1.0(2,6))hept-3-yl)-2-m, 5-(2,3-Dimethyltricyclo(2.2.1.0(2,6))hept-3-yl)-2-methyl-2-penten-1-ol, 2-Penten-1-ol, 5-(2,3-dimethyltricyclo(2.2.1.0(sup 2,6))hept-3-yl)-2-methyl, 2-Penten-1-ol, 5-(2,3-dimethyltricyclo(2.2.1.02,6)hept-3-yl)-2-methyl-, stereoisomer, 5-(2,3-Dimethyltricyclo(2.2.1.02,6)hept-3-yl)-2-methyl-2-penten-1-ol stereoisomer, FEMA NO. 3006, .ALPHA.-, NS00013186, Q10859742, (Z)-5-[(1R,3R,6S)-2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl]-2-methylpent-2-en-1-ol, 2-Penten-1-ol, 5-(2,3-dimethyltricyclo(2.2.1.0(sup 2,6))hept-3-yl)-2-methyl-, (R(Z))- |
|---|---|
| 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 | C1C2CC3C1C3C2 |
| Np Classifier Class | Camphane monoterpenoids, Santalane sesquiterpenoids |
| Deep Smiles | OC/C=CCC[C@]C)CC[C@@H]C5C)[C@@H]3C6))))))))))/C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1C2CC3C1C3C2 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 331.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Uniprot Id | n.a., P02550 |
| Iupac Name | (Z)-5-[(1S,3R,6R)-2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl]-2-methylpent-2-en-1-ol |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H24O |
| Scaffold Graph Node Bond Level | C1C2CC3C1C3C2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PDEQKAVEYSOLJX-RQGDDBKYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8666666666666667 |
| Logs | -4.045 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.597 |
| Synonyms | ( z )-α- santalol, (z)-alpha-santalol, (z)-α-santalol, alpha santalol, alpha-santalol, α-santalol, α-santalol b, α-z-santalol |
| Esol Class | Soluble |
| Functional Groups | C/C=C(C)C, CO |
| Compound Name | alpha-Santalol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 220.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 220.183 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 220.35 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.4370072 |
| Inchi | InChI=1S/C15H24O/c1-10(9-16)5-4-6-14(2)11-7-12-13(8-11)15(12,14)3/h5,11-13,16H,4,6-9H2,1-3H3/b10-5-/t11?,12-,13+,14-,15?/m1/s1 |
| Smiles | C/C(=C/CC[C@@]1(C2C[C@H]3C1([C@H]3C2)C)C)/CO |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids, Monoterpenoids |
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