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-Acorenol

PubChem CID: 11972555

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

Compound Synonyms alpha-Acorenol, .alpha.-Acorenol, Acorenol, .alpha.-acorenal, CHEBI:218729, XDVDHFJMCJWDPI-YOYPFHDYSA-N, 2-[(1S,5R)-1,8-dimethylspiro[4.5]dec-8-en-4-yl]propan-2-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 C1CCC2(CC1)CCCC2
Np Classifier Class Acorane sesquiterpenoids
Deep Smiles CC=CC[C@]CC6))[C@@H]C)CCC5CO)C)C
Heavy Atom Count 16.0
Classyfire Class Organooxygen compounds
Scaffold Graph Node Level C1CCC2(CC1)CCCC2
Classyfire Subclass Alcohols and polyols
Isotope Atom Count 0.0
Molecular Complexity 303.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 2.0
Iupac Name 2-[(1S,5R)-1,8-dimethylspiro[4.5]dec-8-en-4-yl]propan-2-ol
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Organic oxygen compounds
Xlogp 3.6
Gsk 4 400 Rule True
Molecular Formula C15H26O
Scaffold Graph Node Bond Level C1=CCC2(CC1)CCCC2
Prediction Swissadme 1.0
Inchi Key XDVDHFJMCJWDPI-YOYPFHDYSA-N
Silicos It Class Soluble
Fcsp3 0.8666666666666667
Logs -3.158
Rotatable Bond Count 1.0
Logd 3.707
Synonyms acorenol, alpha-acorenol
Esol Class Soluble
Functional Groups CC=C(C)C, CO
Compound Name alpha-Acorenol
Prediction Hob Swissadme 1.0
Exact Mass 222.198
Formal Charge 0.0
Monoisotopic Mass 222.198
Hydrogen Bond Acceptor Count 1.0
Molecular Weight 222.37
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 3.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -3.4270064
Inchi InChI=1S/C15H26O/c1-11-7-9-15(10-8-11)12(2)5-6-13(15)14(3,4)16/h7,12-13,16H,5-6,8-10H2,1-4H3/t12-,13?,15-/m0/s1
Smiles C[C@H]1CCC([C@@]12CCC(=CC2)C)C(C)(C)O
Nring 2.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Sesquiterpenoids