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111136-25-5 molecular structure
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(1S,2S,3S,4R)-5-(hydroxymethyl)cyclohex-5-ene-1,2,3,4-tetrol

ChemBase ID: 130114
Molecular Formular: C7H12O5
Molecular Mass: 176.16718
Monoisotopic Mass: 176.06847348
SMILES and InChIs

SMILES:
O[C@H]1C=C([C@@H](O)[C@H](O)[C@H]1O)CO
Canonical SMILES:
OCC1=C[C@H](O)[C@@H]([C@H]([C@@H]1O)O)O
InChI:
InChI=1S/C7H12O5/c8-2-3-1-4(9)6(11)7(12)5(3)10/h1,4-12H,2H2/t4-,5+,6-,7-/m0/s1
InChIKey:
PJPGMULJEYSZBS-VZFHVOOUSA-N

Cite this record

CBID:130114 http://www.chembase.cn/molecule-130114.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2S,3S,4R)-5-(hydroxymethyl)cyclohex-5-ene-1,2,3,4-tetrol
IUPAC Traditional name
valienol
Synonyms
Streptol
Valienol
CAS Number
111136-25-5
PubChem SID
162224399
PubChem CID
5288564
CHEMBL
1233349
Chemspider ID
4450703
Wikipedia Title
Valienol

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.652884  H Acceptors
H Donor LogD (pH = 5.5) -3.031534 
LogD (pH = 7.4) -3.0315363  Log P -3.031534 
Molar Refractivity 40.2253 cm3 Polarizability 15.922993 Å3
Polar Surface Area 101.15 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Partition Coefficient
-3.167 expand Show data source
pKa
13.391 expand Show data source
pKb
0.606 expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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