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126594-64-7 molecular structure
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2-[(3S)-2,3-bis(hydroxymethyl)cyclopent-1-en-1-yl]ethan-1-ol

ChemBase ID: 305078
Molecular Formular: C9H16O3
Molecular Mass: 172.22154
Monoisotopic Mass: 172.10994437
SMILES and InChIs

SMILES:
C1(=C([C@H](CC1)CO)CO)CCO
Canonical SMILES:
OCCC1=C(CO)[C@H](CC1)CO
InChI:
InChI=1S/C9H16O3/c10-4-3-7-1-2-8(5-11)9(7)6-12/h8,10-12H,1-6H2/t8-/m1/s1
InChIKey:
SNRXLUZYBRTVHL-MRVPVSSYSA-N

Cite this record

CBID:305078 http://www.chembase.cn/molecule-305078.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(3S)-2,3-bis(hydroxymethyl)cyclopent-1-en-1-yl]ethan-1-ol
IUPAC Traditional name
2-[(3S)-2,3-bis(hydroxymethyl)cyclopent-1-en-1-yl]ethanol
Synonyms
Cerberidol
CAS Number
126594-64-7

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP01468
Data Source Data ID Price
BioBioPha
BBP01468 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.954317  H Acceptors
H Donor LogD (pH = 5.5) -0.9969427 
LogD (pH = 7.4) -0.9969427  Log P -0.9969427 
Molar Refractivity 47.3903 cm3 Polarizability 18.212482 Å3
Polar Surface Area 60.69 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
Oil expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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