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bisabolol oxide B

PubChem CID: 117301

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Compound Synonyms Bisabolol oxide B, 55399-12-7, Bisabololoxide B, alpha-Bisabolol oxide B, Tetrahydro-alpha,alpha,5-trimethyl-5-(4-methyl-3-cyclohexen-1-yl)furan-2-methanol, EINECS 259-624-9, 2-[5-methyl-5-(4-methylcyclohex-3-en-1-yl)oxolan-2-yl]propan-2-ol, Bisabolol oxide II, .alpha.-Bisabolol oxide B, 2-Furanmethanol, tetrahydro-alpha,alpha,5-trimethyl-5-(methyl-3-cyclohexen-1-yl)-, [2S-[2alpha,5beta(R*)]]-tetrahydro-alpha,alpha,5-trimethyl-5-(4-methyl-3-cyclohexen-1-yl)furan-2-methanol, (-)-alpha-Bisabolol oxide B, SCHEMBL10865738, CHEBI:80720, DTXSID30949059, 2-[5-Methyl-5-(4-methyl-3-cyclohexen-1-yl)tetrahydro-2-furanyl]-2-propanol #, 2-Furanmethanol, tetrahydro-.alpha.,.alpha.,5-trimethyl-5-(4-methyl-3-cyclohexen-1-yl)-, RKBAYVATPNYHLW-UHFFFAOYSA-N, 2-Furanmethanol, tetrahydro-.alpha.,.alpha.,5-trimethyl-5-(4-methyl-3-cyclohexen-1-yl)-, [2S-[2.alpha.,5.beta.(R)]]-, BBA18488, DB-309410, NS00050639, Q27149762
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 29.5
Hydrogen Bond Donor Count 1.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCC(C2CCCC2)CC1
Np Classifier Class Bisabolane sesquiterpenoids
Deep Smiles CC=CCCCC6))CC)CCCO5)CO)C)C
Heavy Atom Count 17.0
Classyfire Class Tetrahydrofurans
Description Constituent of Matricaria chamomilla (German chamomile). alpha-Bisabolol oxide B is found in many foods, some of which are german camomile, herbs and spices, fats and oils, and tea.
Scaffold Graph Node Level C1CCC(C2CCCO2)CC1
Isotope Atom Count 0.0
Molecular Complexity 319.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name 2-[5-methyl-5-(4-methylcyclohex-3-en-1-yl)oxolan-2-yl]propan-2-ol
Prediction Hob 1.0
Class Tetrahydrofurans
Veber Rule True
Classyfire Superclass Organoheterocyclic compounds
Xlogp 2.5
Superclass Organoheterocyclic compounds
Gsk 4 400 Rule True
Molecular Formula C15H26O2
Scaffold Graph Node Bond Level C1=CCC(C2CCCO2)CC1
Prediction Swissadme 1.0
Inchi Key RKBAYVATPNYHLW-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.8666666666666667
Logs -2.836
Rotatable Bond Count 2.0
Logd 2.863
Synonyms (-)-alpha-Bisabolol oxide B, (-)-Bisabolol oxide B, &alpha, -bisabolol oxide b, alpha-Bisabolol oxide B, Bisabolol oxide b, Bisabolol oxide II, a-Bisabolol oxide b, Α-bisabolol oxide b, Bisabololoxide b, (-)-alpha-Bisabolol oxide b, (-)-Bisabolol oxide b, alpha bisabolol oxide b, alpha-bisabolol oxide b, alpha-bisabolol-oxide-b, bisabolol oxide b, bisabolol oxide ii, α- -bisabolol oxide-b, α-bisabolol oxide b
Esol Class Soluble
Functional Groups CC=C(C)C, CO, COC
Compound Name bisabolol oxide B
Kingdom Organic compounds
Prediction Hob Swissadme 1.0
Exact Mass 238.193
Formal Charge 0.0
Monoisotopic Mass 238.193
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 238.37
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 3.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aliphatic heteromonocyclic compounds
Lipinski Rule Of 5 True
Esol -2.7609001999999996
Inchi InChI=1S/C15H26O2/c1-11-5-7-12(8-6-11)15(4)10-9-13(17-15)14(2,3)16/h5,12-13,16H,6-10H2,1-4H3
Smiles CC1=CCC(CC1)C2(CCC(O2)C(C)(C)O)C
Nring 2.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent Tetrahydrofurans
Np Classifier Superclass Sesquiterpenoids

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