2-Penten-1-ol, 2-methyl-5-[(1S,2R,4R)-2-methyl-3-methylenebicyclo[2.2.1]hept-2-yl]-, (2E)-
PubChem CID: 6450269
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| Compound Synonyms | trans-beta-Santalol, 37172-32-0, (e)-beta-santalol, DTXSID10885663, 2-Penten-1-ol, 2-methyl-5-((1S,2R,4R)-2-methyl-3-methylenebicyclo(2.2.1)hept-2-yl)-, (2E)-, 2-Penten-1-ol, 2-methyl-5-[(1S,2R,4R)-2-methyl-3-methylenebicyclo[2.2.1]hept-2-yl]-, (2E)-, ss-Santalol, trans-b-Santalol, beta-trans-Santalol, (-)-trans-beta-Santalol, (-)-(E)-beta-Santalol, SCHEMBL654806, SCHEMBL6512180, CHEBI:195982, OJYKYCDSGQGTRJ-BFONTGBQSA-N, DTXCID501025028, Q67880221, (2E)-2-methyl-5-[(1S,2R,4R)-2-methyl-3-methylidenebicyclo[2.2.1]heptan-2-yl]pent-2-en-1-ol, (E)-2-methyl-5-[(1S,2R,4R)-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl]pent-2-en-1-ol |
|---|---|
| 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 | CC1CC2CCC1C2 |
| Np Classifier Class | Camphane monoterpenoids |
| Deep Smiles | OC/C=C/CC[C@]C)[C@H]CC[C@@H]C6=C))C5)))))))))/C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Description | Flavouring ingredient. Constituent of Santalum album (sandalwood) |
| Scaffold Graph Node Level | CC1CC2CCC1C2 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 315.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (E)-2-methyl-5-[(1S,2R,4R)-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl]pent-2-en-1-ol |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.0 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Sesquiterpenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H24O |
| Scaffold Graph Node Bond Level | C=C1CC2CCC1C2 |
| Inchi Key | OJYKYCDSGQGTRJ-BFONTGBQSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | (-)-(E)-beta-Santalol, (-)-trans-beta-Santalol, (E)-&beta, -Santalol, (E)-beta-Santalol, &beta, -trans-Santalol, beta-trans-Santalol, trans-b-Santalol, trans-beta-Santalol, trans-Β-santalol, (-)-(e)-beta-Santalol, (e)-beta-Santalol, (e)-β-santalol, trans-beta-santalol |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C(/C)C, C=C(C)C, CO |
| Compound Name | 2-Penten-1-ol, 2-methyl-5-[(1S,2R,4R)-2-methyl-3-methylenebicyclo[2.2.1]hept-2-yl]-, (2E)- |
| Kingdom | Organic compounds |
| 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 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H24O/c1-11(10-16)5-4-8-15(3)12(2)13-6-7-14(15)9-13/h5,13-14,16H,2,4,6-10H2,1,3H3/b11-5+/t13-,14+,15+/m1/s1 |
| Smiles | C/C(=C\CC[C@@]1([C@H]2CC[C@H](C2)C1=C)C)/CO |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Sesquiterpenoids |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Chrysopogon Zizanioides (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2013.767758 - 2. Outgoing r'ship
FOUND_INto/from Persea Americana (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2004.9698676 - 3. Outgoing r'ship
FOUND_INto/from Santalum Album (Plant) Rel Props:Reference:ISBN:9788171360536; ISBN:9788185042114