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128496-66-2 | 2-Phenanthrenemethanol, 1,2,3,4,4a,9,10,10a-octahydro-7-hydroxy-2-methyl-α-(3,3,3-trifluoro-1-propynyl)-, [2α(R*),4aα,10aβ]- (9CI)
CAS No: 128496-66-2 Catalog No: AG000Y5S MDL No:
Product Description
Catalog Number:
AG000Y5S
Chemical Name:
2-Phenanthrenemethanol, 1,2,3,4,4a,9,10,10a-octahydro-7-hydroxy-2-methyl-α-(3,3,3-trifluoro-1-propynyl)-, [2α(R*),4aα,10aβ]- (9CI)
CAS Number:
128496-66-2
Molecular Formula:
C19H21F3O2
Molecular Weight:
338.3640
IUPAC Name:
(4bR,7R,8aR)-7-methyl-7-[(1R)-4,4,4-trifluoro-1-hydroxybut-2-ynyl]-5,6,8,8a,9,10-hexahydro-4bH-phenanthren-2-ol
InChI:
InChI=1S/C19H21F3O2/c1-18(17(24)7-9-19(20,21)22)8-6-16-13(11-18)3-2-12-10-14(23)4-5-15(12)16/h4-5,10,13,16-17,23-24H,2-3,6,8,11H2,1H3/t13-,16-,17+,18-/m1/s1
InChI Key:
GCEHLIQGBSTENM-NKGKWGDASA-N
SMILES:
Oc1ccc2c(c1)CC[C@H]1[C@H]2CC[C@@](C1)(C)[C@H](C#CC(F)(F)F)O
Properties
Complexity:
532
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
338.149g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
338.37g/mol
Monoisotopic Mass:
338.149g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
40.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.6
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