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(R)-5-(1,5-Dimethyl-4-hexenyl)-o-cresol

PubChem CID: 93135

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Compound Synonyms Xanthorrhizol, 30199-26-9, Xanthorrizol, (R)-5-(1,5-Dimethyl-4-hexenyl)-o-cresol, 2-methyl-5-[(2r)-6-methylhept-5-en-2-yl]phenol, EINECS 250-090-2, (-)-5-(1,5-Dimethyl-4-hexenyl)-2-methylphenol, (R)-5-(1-5-Dimethyl-4-hexenyl)-2-methylphenol, DTXSID20184290, 1,3,5,10-Bisabolatetraen-2-ol, Phenol, 5-(1,5-dimethyl-4-hexenyl)-2-methyl-, (-)-, (R)-2-Methyl-5-(6-methylhept-5-en-2-yl)phenol, Phenol, 5-[(1R)-1,5-dimethyl-4-hexenyl]-2-methyl-, (R)-(-)-Xanthorrhizol, o-Cresol, 5-(1,5-dimethyl-4-hexenyl)-, (-)-, Phenol, 5-(1,5-dimethyl-4-hexenyl)-2-methyl-, (R)-, (-)-Xanthorrizol, (-)-Xanthorrhizol, (R)-(-)-Xanthorrizol, CHEMBL460033, SCHEMBL14879579, DTXCID30106781, CHEBI:184290, BDBM50548726, HB4127, MFCD03453037, AKOS040740580, SMP1_000318, TS-07913, HY-112657, CS-0059020, NS00028876, 5-(1,5-Dimethyl-4-hexenyl)-2-methylphenol #, EN300-6736093, 5-[(1R)-1,5-dimethylhex-4-enyl]-2-methyl-phenol, 5-[(1R)-1,5-dimethyl-4-hexen-1-yl]-2-methylphenol, Z1513804374, Phenol, 5-[(1R)-1,5-dimethyl-4-hexen-1-yl]-2-methyl-, Phenol,5-[(1R)-1,5-dimethyl-4-hexen-1-yl]-2-methyl-, 250-090-2
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 C1CCCCC1
Np Classifier Class Bisabolane sesquiterpenoids
Deep Smiles CC=CCC[C@H]cccccc6)O))C)))))C)))))C
Heavy Atom Count 16.0
Classyfire Class Prenol lipids
Scaffold Graph Node Level C1CCCCC1
Classyfire Subclass Sesquiterpenoids
Isotope Atom Count 0.0
Molecular Complexity 228.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 1.0
Uniprot Id n.a., P0AEK4
Iupac Name 2-methyl-5-[(2R)-6-methylhept-5-en-2-yl]phenol
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 5.1
Gsk 4 400 Rule False
Molecular Formula C15H22O
Scaffold Graph Node Bond Level c1ccccc1
Prediction Swissadme 0.0
Inchi Key FKWGCEDRLNNZOZ-GFCCVEGCSA-N
Silicos It Class Moderately soluble
Fcsp3 0.4666666666666667
Logs -4.218
Rotatable Bond Count 4.0
Logd 4.203
Synonyms xanthorrhizol, xanthorrizol
Esol Class Moderately soluble
Functional Groups CC=C(C)C, cO
Compound Name (R)-5-(1,5-Dimethyl-4-hexenyl)-o-cresol
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
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 1.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -4.647007999999999
Inchi InChI=1S/C15H22O/c1-11(2)6-5-7-12(3)14-9-8-13(4)15(16)10-14/h6,8-10,12,16H,5,7H2,1-4H3/t12-/m1/s1
Smiles CC1=C(C=C(C=C1)[C@H](C)CCC=C(C)C)O
Nring 1.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Sesquiterpenoids

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