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alpha-Santalal

PubChem CID: 5321103

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Compound Synonyms alpha-Santalal, a-Santalal, a-Santal-10-en-12-al, CHEBI:230345, Q67879682, (2Z)-5-{2,3-dimethyltricyclo[2.2.1.0^{2,6}]heptan-3-yl}-2-methylpent-2-enal, (Z)-5-(2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl)-2-methylpent-2-enal
Topological Polar Surface Area 17.1
Hydrogen Bond Donor Count 0.0
Heavy Atom Count 16.0
Description Constituent of sandalwood oil (Santalum album)
Isotope Atom Count 0.0
Molecular Complexity 356.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name (Z)-5-(2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl)-2-methylpent-2-enal
Prediction Hob 0.0
Class Prenol lipids
Xlogp 3.8
Superclass Lipids and lipid-like molecules
Subclass Sesquiterpenoids
Molecular Formula C15H22O
Prediction Swissadme 0.0
Inchi Key SHEUEEZGXLCROM-YHYXMXQVSA-N
Fcsp3 0.8
Logs -5.299
Rotatable Bond Count 4.0
Logd 4.329
Synonyms a-Santal-10-en-12-al, a-Santalal, Α-santalal
Compound Name alpha-Santalal
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 218.167
Formal Charge 0.0
Monoisotopic Mass 218.167
Hydrogen Bond Acceptor Count 1.0
Molecular Weight 218.33
Covalent Unit Count 1.0
Total Atom Stereocenter Count 3.0
Total Bond Stereocenter Count 1.0
Esol -3.3489079999999998
Inchi InChI=1S/C15H22O/c1-10(9-16)5-4-6-14(2)11-7-12-13(8-11)15(12,14)3/h5,9,11-13H,4,6-8H2,1-3H3/b10-5-
Smiles C/C(=C/CCC1(C2CC3C1(C3C2)C)C)/C=O
Nring 4.0
Defined Bond Stereocenter Count 1.0
Taxonomy Direct Parent Sesquiterpenoids