This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration. This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration.

alpha-Santalene

PubChem CID: 94164

Connections displayed (default: 10).
Loading graph...

Compound Synonyms Santalene, alpha-Santalene, 512-61-8, .alpha.-Santalene, Santalen, a-Santalene, hexaphenyl-cyclotrisiloxane, 1,7-dimethyl-7-(4-methylpent-3-en-1-yl)tricyclo[2.2.1.02,6]heptane, Tricyclo[2.2.1.0(2,6)]heptane, 1,7-dimethyl-7-(4-methyl-3-pentenyl)-, (-)-, 1,7-dimethyl-7-(4-methylpent-3-enyl)tricyclo[2.2.1.02,6]heptane, 1,7-Dimethyl-7-(4-methyl-3-pentenyl)-tricyclo[2.2.1.0(2,6)]heptane, (-)-, Tricyclo(2.2.1.0(2,6))heptane, 1,7-dimethyl-7-(4-methyl-3-pentenyl)-, (-)-, (-)-.alpha.-Santalene, CG25XV7SXN, 1,7-dimethyl-7-(4-methylpent-3-enyl)tricyclo(2.2.1.02,6)heptane, alpha -santalene, 1,7-Dimethyl-7-(4-methyl-3-pentenyl)-tricyclo(2.2.1.0(2,6))heptane, (-)-, (-)-alpha-Santalene, (-)-alpha -santalene, starbld0007845, UNII-CG25XV7SXN, alpha-Santalene, (-)-, AAA51261, AKOS024264302, DA-67400, NS00123013, Q29529955, 2,3-dimethyl-2-(4-methyl-3-pentenyl)-tricyclo[2.2.1.02,6]heptane
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 C1C2CC3C1C3C2
Np Classifier Class Santalane sesquiterpenoids
Deep Smiles CC=CCCCC)CCCC5C)C3C6))))))))))C
Heavy Atom Count 15.0
Classyfire Class Prenol lipids
Description Constituent of sandalwood oil. Flavouring ingredient. alpha-Santalene is found in many foods, some of which are allspice, pepper (spice), giant butterbur, and sweet basil.
Scaffold Graph Node Level C1C2CC3C1C3C2
Classyfire Subclass Sesquiterpenoids
Isotope Atom Count 0.0
Molecular Complexity 309.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name 1,7-dimethyl-7-(4-methylpent-3-enyl)tricyclo[2.2.1.02,6]heptane
Prediction Hob 1.0
Class Prenol lipids
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 5.2
Superclass Lipids and lipid-like molecules
Subclass Sesquiterpenoids
Gsk 4 400 Rule False
Molecular Formula C15H24
Scaffold Graph Node Bond Level C1C2CC3C1C3C2
Prediction Swissadme 0.0
Inchi Key KWFJIXPIFLVMPM-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.8666666666666667
Logs -6.148
Rotatable Bond Count 3.0
Logd 4.826
Synonyms (-)-&alpha, -santalene, (-)-alpha -Santalene, &alpha, -santalene, a-Santalene, alpha -Santalene, alpha-Santalene, Cyclotrisiloxane, hexaphenyl-, Hexaphenyl-cyclotrisiloxane, Santalen, Santalene, Α-santalene, beta-Santalene, alpha santalene, alpha-santalene, alpha.-santalene, santalene, santalene*, santalene,alpha-, α-santalene, α-santalone
Esol Class Moderately soluble
Functional Groups CC=C(C)C
Compound Name alpha-Santalene
Kingdom Organic compounds
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
Molecular Framework Aliphatic homopolycyclic compounds
Lipinski Rule Of 5 True
Esol -4.191313399999999
Inchi InChI=1S/C15H24/c1-10(2)6-5-7-14(3)11-8-12-13(9-11)15(12,14)4/h6,11-13H,5,7-9H2,1-4H3
Smiles CC(=CCCC1(C2CC3C1(C3C2)C)C)C
Nring 4.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent Sesquiterpenoids
Np Classifier Superclass Sesquiterpenoids