4-[(1R)-1,5-Dimethyl-4-hexen-1-yl]-6-hydroxy-2-cycloehexen-1-one - CAS 915235-16-4
Catalog: |
BB067018 |
Product Name: |
4-[(1R)-1,5-Dimethyl-4-hexen-1-yl]-6-hydroxy-2-cycloehexen-1-one |
CAS: |
915235-16-4 |
Synonyms: |
4-[(1R)-1,5-Dimethyl-4-hexenyl]-6-hydroxy-2-cyclohexen-1-one |
IUPAC Name: | 6-hydroxy-4-[(2R)-6-methylhept-5-en-2-yl]cyclohex-2-en-1-one |
Description: | 4-[(1R)-1,5-Dimethyl-4-hexen-1-yl]-6-hydroxy-2-cycloehexen-1-one is an intermediate in the synthesis of Xanthorrhizol (X742050), a natural sesquiterpenoid from the rhizome of Curcuma xanthorrhiza that induces apoptosis and growth arrest in HCT116 human colon cancer cells. |
Molecular Weight: | 222.32 |
Molecular Formula: | C14H22O2 |
Canonical SMILES: | CC(CCC=C(C)C)C1CC(C(=O)C=C1)O |
InChI: | InChI=1S/C14H22O2/c1-10(2)5-4-6-11(3)12-7-8-13(15)14(16)9-12/h5,7-8,11-12,14,16H,4,6,9H2,1-3H3/t11-,12?,14?/m1/s1 |
InChI Key: | NLRKVPMURLQGJL-LKSINWNRSA-N |
Solubility: | DCM, Ethyl Acetate |
Appearance: | Yellow Oil |
References: | Chavan, S. P., et al. J. Org. Chem., 71, 8986 (2006). |
Complexity: | 298 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 1 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 222.16197994 |
Formal Charge: | 0 |
Heavy Atom Count: | 16 |
Hydrogen Bond Acceptor Count: | 2 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 222.16197994 |
Rotatable Bond Count: | 4 |
Topological Polar Surface Area: | 37.3Ų |
Undefined Atom Stereocenter Count: | 2 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 3.4 |
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