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60410-16-4 molecular structure
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(1R,4S)-4-hydroxycyclopent-2-en-1-yl acetate

ChemBase ID: 150833
Molecular Formular: C7H10O3
Molecular Mass: 142.1525
Monoisotopic Mass: 142.06299418
SMILES and InChIs

SMILES:
CC(=O)O[C@@H]1C[C@@H](C=C1)O
Canonical SMILES:
CC(=O)O[C@@H]1C[C@@H](C=C1)O
InChI:
InChI=1S/C7H10O3/c1-5(8)10-7-3-2-6(9)4-7/h2-3,6-7,9H,4H2,1H3/t6-,7+/m1/s1
InChIKey:
IJDYOKVVRXZCFD-RQJHMYQMSA-N

Cite this record

CBID:150833 http://www.chembase.cn/molecule-150833.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,4S)-4-hydroxycyclopent-2-en-1-yl acetate
IUPAC Traditional name
(1R,4S)-4-hydroxycyclopent-2-en-1-yl acetate
Synonyms
(1R,3S)-(+)-cis-4-Cyclopentene-1,3-diol 1-acetate
(1R,3S)-4-Cyclopentene-1,3-diol 1-acetate
(1R,4S)-cis-4-Hydroxy-2-cyclopentenyl acetate
(1S,4R)-cis-4-Acetoxy-2-cyclopenten-1-ol
(1R,3S)-4-环戊烯-1,3-二醇-1-乙酸酯
(1R,3S)-(+)-顺式-4-环戊烯-1,3-二醇1-乙酸酯
(1R,4S)-顺式-4-羟基-2-环戊烯基乙酸酯
(1S,4R)-顺式-4-乙酰氧基-2-环戊烯-1-醇
CAS Number
60410-16-4
MDL Number
MFCD00078933
Beilstein Number
4663992
PubChem SID
24868219
24845089
162244993
PubChem CID
10154103

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 10154103 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.793303  H Acceptors
H Donor LogD (pH = 5.5) -0.23236907 
LogD (pH = 7.4) -0.23236908  Log P -0.23236907 
Molar Refractivity 36.2605 cm3 Polarizability 14.079933 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
49-51 °C(lit.) expand Show data source
49-52 °C expand Show data source
Optical Rotation
[α]20/D +68±2°, c = 2.3% in chloroform stab. with amylenes expand Show data source
[α]20/D +68°, c = 2.3 in chloroform expand Show data source
MSDS Link
Download expand Show data source
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% expand Show data source
≥99.0% (sum of enantiomers, GC) expand Show data source
Grade
puriss. expand Show data source
Contains
0.006% amylene as stabilizer expand Show data source
Empirical Formula (Hill Notation)
C7H10O3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 446041 external link
Application
Building block for the synthesis of carbocyclic nucleosides and prostaglandins.1,2,3
Packaging
1 g in glass bottle
Sigma Aldrich - 00850 external link
Other Notes
Use of derivatives in prostaglandin synthesis and other cyclopentanoid compounds 1; Pd-cat. substitution of the acetoxy group2

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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