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95061-51-1 molecular structure
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(4S)-5-hydroxy-4,5,5-triphenylpentan-2-one

ChemBase ID: 156657
Molecular Formular: C23H22O2
Molecular Mass: 330.41958
Monoisotopic Mass: 330.16197994
SMILES and InChIs

SMILES:
CC(=O)C[C@@H](c1ccccc1)C(c1ccccc1)(c1ccccc1)O
Canonical SMILES:
CC(=O)C[C@H](C(c1ccccc1)(c1ccccc1)O)c1ccccc1
InChI:
InChI=1S/C23H22O2/c1-18(24)17-22(19-11-5-2-6-12-19)23(25,20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2-16,22,25H,17H2,1H3/t22-/m0/s1
InChIKey:
JOXILSALGFSWLC-QFIPXVFZSA-N

Cite this record

CBID:156657 http://www.chembase.cn/molecule-156657.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4S)-5-hydroxy-4,5,5-triphenylpentan-2-one
IUPAC Traditional name
(4S)-5-hydroxy-4,5,5-triphenylpentan-2-one
Synonyms
(S)-(-)-1,1,2-Triphenyl-1,2-ethanediol 2-acetate
(S)-(-)-2-Acetoxy-1,1,2-triphenylethanol
(S)-(-)-1,1,2-三苯基-1,2-乙二醇2-醋酸酯
(S)-(-)-2-乙酰氧基-1,1,2-三苯基乙醇
CAS Number
95061-51-1
Beilstein Number
4297986
PubChem SID
162250794
PubChem CID
58696447

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
00880 external link Add to cart Please log in.
Data Source Data ID
PubChem 58696447 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.108365  H Acceptors
H Donor LogD (pH = 5.5) 4.607245 
LogD (pH = 7.4) 4.607244  Log P 4.607245 
Molar Refractivity 100.904 cm3 Polarizability 39.46473 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
~243 °C (dec.) expand Show data source
Optical Rotation
[α]20/D -216±4°, c = 1% in pyridine expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥99.0% (sum of enantiomers, HPLC) expand Show data source
Grade
puriss. expand Show data source
Empirical Formula (Hill Notation)
C22H20O3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 00880 external link
Other Notes
Chiral acetate employed in asymmetric aldol condensations1,2,3,4

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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