beta-Santalene
PubChem CID: 10889018
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| Compound Synonyms | BETA-SANTALENE, (-)-beta-Santalene, 511-59-1, (+/-)-beta-Santalene, (-)-.beta.-Santalene, (1S-exo)-2-methyl-3-methylene-2-(4-methyl-3-pentenyl)bicyclo[2.2.1]heptane, CHEBI:10440, DTXSID60883412, RG725C564C, (1S,2R,4R)-2-methyl-3-methylidene-2-(4-methylpent-3-enyl)bicyclo[2.2.1]heptane, (1S,2R,4R)-2-methyl-3-methylidene-2-(4-methylpent-3-en-1-yl)bicyclo[2.2.1]heptane, .beta.-Santalene, EINECS 208-130-1, (1S,2R,4R)-2-METHYL-3-METHYLENE-2-(4-METHYL-3-PENTEN-1-YL)BICYCLO(2.2.1)HEPTANE, Bicyclo(2.2.1)heptane, 2-methyl-3-methylene-2-(4-methyl-3-penten-1-yl)-, (1S,2R,4R)-, Bicyclo(2.2.1)heptane, 2-methyl-3-methylene-2-(4-methyl-3-pentenyl)-, (1S,2R,4R)-, Bicyclo[2.2.1]heptane, 2-methyl-3-methylene-2-(4-methyl-3-penten-1-yl)-, (1S,2R,4R)-, Bicyclo[2.2.1]heptane, 2-methyl-3-methylene-2-(4-methyl-3-pentenyl)-, (1S,2R,4R)-, 37876-50-9, Bicyclo(2.2.1)heptane, 2-methyl-3-methylene-2-(4-methyl-3-pentenyl)-, (1S-exo)-, (1S,2R,4R)-2-methyl-3-methylidene-2-(4-methylpent-3-en-1-yl)bicyclo(2.2.1)heptane, (1S,2R,4R)-2-methyl-3-methylidene-2-(4-methylpent-3-enyl)bicyclo(2.2.1)heptane, (1S-exo)-2-Methyl-3-methylene-2-(4-methyl-3-pentenyl)bicyclo(2.2.1)heptane, Bicyclo[2.2.1]heptane, 2-methyl-3-methylene-2-(4-methyl-3-pentenyl)-, (1S-exo)-, (-)-ss-Santalen, DTXCID501022943, NS00013185, C09718, Q27108639 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCC1C2 |
| Np Classifier Class | Santalane sesquiterpenoids |
| Deep Smiles | CC=CCC[C@]C)[C@H]CC[C@@H]C6=C))C5)))))))))C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CC2CCC1C2 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 293.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1S,2R,4R)-2-methyl-3-methylidene-2-(4-methylpent-3-enyl)bicyclo[2.2.1]heptane |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H24 |
| Scaffold Graph Node Bond Level | C=C1CC2CCC1C2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PGBNIHXXFQBCPU-ILXRZTDVSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7333333333333333 |
| Logs | -5.148 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.966 |
| Synonyms | beta santalene, beta-santalene, β-santalene |
| Esol Class | Moderately soluble |
| Functional Groups | C=C(C)C, CC=C(C)C |
| Compound Name | beta-Santalene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 204.188 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 204.188 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 204.35 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.808713399999999 |
| Inchi | InChI=1S/C15H24/c1-11(2)6-5-9-15(4)12(3)13-7-8-14(15)10-13/h6,13-14H,3,5,7-10H2,1-2,4H3/t13-,14+,15+/m1/s1 |
| Smiles | CC(=CCC[C@@]1([C@H]2CC[C@H](C2)C1=C)C)C |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
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