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23178-88-3 molecular structure
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(2R)-6-methyl-2-[(1R)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-ol

ChemBase ID: 179771
Molecular Formular: C15H26O
Molecular Mass: 222.36634
Monoisotopic Mass: 222.19836545
SMILES and InChIs

SMILES:
C1=C(CC[C@@H]([C@](O)(CCC=C(C)C)C)C1)C
Canonical SMILES:
CC(=CCC[C@]([C@@H]1CCC(=CC1)C)(O)C)C
InChI:
InChI=1S/C15H26O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-7,14,16H,5,8-11H2,1-4H3/t14-,15+/m0/s1
InChIKey:
RGZSQWQPBWRIAQ-LSDHHAIUSA-N

Cite this record

CBID:179771 http://www.chembase.cn/molecule-179771.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-6-methyl-2-[(1R)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-ol
IUPAC Traditional name
(2R)-6-methyl-2-[(1R)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-ol
Synonyms
2,10-Bisaboladien-7-ol
Bisabolol
CAS Number
23178-88-3
PubChem SID
164235681
PubChem CID
1549992

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 1549992 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.9119651  LogD (pH = 7.4) 3.9119656 
Log P 3.9119656  Molar Refractivity 72.1875 cm3
Polarizability 27.80676 Å3 Polar Surface Area 20.23 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Biological Source
Isol. from essential oil of Matricaria chamomilla (chamomile oil). Also from Vanillosmopsis erythropappa expand Show data source
Application(s)
Anti-inflammator expand Show data source
Anti-irritant expand Show data source
Anti-microbial expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Sorm, F. et al., Coll. Czech. Chem. Comm., 1951, 16, 626, (isol)
  • • O'Brien, K.G. et al., Aust. J. Chem., 1953, 6, 166; 1954, 7, 298, (Anymol)
  • • Yakovlev, V. et al., Arzneim.-Forsch., 1969, 19, 615, (pharmacol, tox)
  • • Sampath, V. et al., Indian J. Chem., 1969, 7, 1060, (isol)
  • • Kergomard, A. et al., Tetrahedron, 1977, 33, 2215, (synth)
  • • Schwartz, M.A. et al., J.O.C., 1979, 44, 953, (synth, abs config)
  • • Babin, D. et al., Tetrahedron, Suppl., No. 1, 1981, 1, (synth, abs config)
  • • Khan, V.A. et al., Khim. Prir. Soedin., 1985, 21, 575; Chem. Nat. Compd. (Engl. Transl.), 1985, 21, 575, (isol, cmr)
  • • Ohloff, G. et al., Helv. Chim. Acta, 1986, 69, 698, (isol)
  • • Titova, T.F. et al., Khim. Prir. Soedin., 1987, 23, 460; Chem. Nat. Compd. (Engl. Transl.), 1987, 23, 386, (isol)
  • • O'Donnell, G.W. et al., Aust. J. Chem., 1989, 42, 2021, (bibl, isol, deriv)
  • • Carman, R.M. et al., Aust. J. Chem., 1989, 42, 2035; 2041, (cryst struct, bibl, synth)
  • • Wu, C.-L. et al., Phytochemistry, 1992, 31, 4213, (pmr, cmr)
  • • Chen, X.-J. et al., J.O.C., 1993, 58, 5528, (synth)
  • • Martindale, The Extra Pharmacopoeia, 30th edn., Pharmaceutical Press, 1993, 1383
  • • Nemoto, H. et al., Tet. Lett., 1993, 34, 4939, (synth)
  • • Roth, L. et al., Roth Collection of Natural Product Data, VCH, Weinheim, 1995
  • • Hashidoko, Y. et al., Biosci., Biotechnol., Biochem., 2000, 64, 907-910, (isol, pmr, cmr)
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PATENTS

PATENTS

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INTERNET

INTERNET

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