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Home > Other Building Blocks > 115217-03-3
115217-03-3 | 1H-Inden-6-ol, 3-ethyl-2-(4-hydroxyphenyl)-1-methyl-, (1R)-
CAS No: 115217-03-3 Catalog No: AG000GH9 MDL No:
Product Description
Catalog Number:
AG000GH9
Chemical Name:
1H-Inden-6-ol, 3-ethyl-2-(4-hydroxyphenyl)-1-methyl-, (1R)-
CAS Number:
115217-03-3
Molecular Formula:
C18H18O2
Molecular Weight:
266.3343
IUPAC Name:
(3R)-1-ethyl-2-(4-hydroxyphenyl)-3-methyl-3H-inden-5-ol
InChI:
InChI=1S/C18H18O2/c1-3-15-16-9-8-14(20)10-17(16)11(2)18(15)12-4-6-13(19)7-5-12/h4-11,19-20H,3H2,1-2H3/t11-/m1/s1
InChI Key:
BBOUFHMHCBZYJJ-LLVKDONJSA-N
SMILES:
CCC1=C(c2ccc(cc2)O)[C@@H](c2c1ccc(c2)O)C
UNII:
IIE442VRDN
Properties
Complexity:
379
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
266.131g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
266.34g/mol
Monoisotopic Mass:
266.131g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
40.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.9
Literature
| Title | Journal |
|---|---|
| Prediction of estrogen receptor agonists and characterization of associated molecular descriptors by statistical learning methods. | Journal of molecular graphics & modelling 20061101 |
| Endogenous estrogen receptor beta is transcriptionally active in primary ovarian cells from estrogen receptor knockout mice. | Steroids 20040901 |
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