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Eldecalcitol Impurity 30

CAT: 1299-RM-E120430-02Size: 100 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-E120430-02Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
124905-24-4
Synonyms
(S) -2- ((1R,3aR,7aR) -7a-methyl-4-oxooctahydro-1H-inden-1-yl) propanal
Molecular Formula
C13H20O2
Molecular Weight
208.3
Target Alternative Name
Eldecalcitol

Chemical Information

(2S)-2-[(1R,3aR,7aR)-7a-methyl-4-oxooctahydro-1H-inden-1-yl]propanal
CAS Number124905-24-4
PubChem CID21727720
IUPAC Name(2S)-2-[(1R,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propanal
Molecular FormulaC13H20O2
Molecular Weight208.30
XLogP2.2
Topological Polar Surface Area34.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Heavy Atom Count15
Formal Charge0
Complexity284
SMILES
C[C@H](C=O)[C@H]1CC[C@@H]2[C@@]1(CCCC2=O)C
InChI
InChI=1S/C13H20O2/c1-9(8-14)10-5-6-11-12(15)4-3-7-13(10,11)2/h8-11H,3-7H2,1-2H3/t9-,10-,11+,13-/m1/s1
InChIKey
LPTQVIITJRWPRO-HNCHTBHHSA-N
Chemical Structure
2D Structure
2D structure of (2S)-2-[(1R,3aR,7aR)-7a-methyl-4-oxooctahydro-1H-inden-1-yl]propanal
CAS: 124905-24-4
CID: 21727720
Formula: C13H20O2
MW: 208.30
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight208.30
XLogP32.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Exact Mass208.146329876
Monoisotopic Mass208.146329876
Topological Polar Surface Area34.1 Ų
Heavy Atom Count15
Formal Charge0
Complexity284
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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