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Eldecalcitol Impurity 29

CAT: 1299-RM-E120429-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-E120429-01Size:10 mg
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CAS Number
64190-52-9
Synonyms
(1R,3aR,4S,7aR) -1- ((S) -1-hydroxypropan-2-yl) -7a-methyloctahydro-1H-inden-4-ol
Molecular Formula
C13H24O2
Molecular Weight
212.33
Target Alternative Name
Eldecalcitol

Chemical Information

Inhoffen Lythgoe diol
CAS Number64190-52-9
PubChem CID11042078
IUPAC Name(1R,3aR,4S,7aR)-1-[(2S)-1-hydroxypropan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
Molecular FormulaC13H24O2
Molecular Weight212.33
XLogP2.6
Topological Polar Surface Area40.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Heavy Atom Count15
Formal Charge0
Complexity229
SMILES
C[C@H](CO)[C@H]1CC[C@@H]2[C@@]1(CCC[C@@H]2O)C
InChI
InChI=1S/C13H24O2/c1-9(8-14)10-5-6-11-12(15)4-3-7-13(10,11)2/h9-12,14-15H,3-8H2,1-2H3/t9-,10-,11+,12+,13-/m1/s1
InChIKey
FUBPRYXDIHQLGH-NAWOPXAZSA-N
Chemical Structure
2D Structure
2D structure of Inhoffen Lythgoe diol
CAS: 64190-52-9
CID: 11042078
Formula: C13H24O2
MW: 212.33
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight212.33
XLogP32.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Exact Mass212.177630004
Monoisotopic Mass212.177630004
Topological Polar Surface Area40.5 Ų
Heavy Atom Count15
Formal Charge0
Complexity229
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes