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39031-70-4 molecular structure
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(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-phenoxyoxane-2-carboxylic acid; cyclohexanamine

ChemBase ID: 134328
Molecular Formular: C18H27NO7
Molecular Mass: 369.40948
Monoisotopic Mass: 369.17875221
SMILES and InChIs

SMILES:
c1ccc(cc1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)C(=O)O)O)O)O.C1CCC(CC1)N
Canonical SMILES:
OC(=O)[C@@H]1O[C@@H](Oc2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O.NC1CCCCC1
InChI:
InChI=1S/C12H14O7.C6H13N/c13-7-8(14)10(11(16)17)19-12(9(7)15)18-6-4-2-1-3-5-6;7-6-4-2-1-3-5-6/h1-5,7-10,12-15H,(H,16,17);6H,1-5,7H2/t7-,8-,9+,10+,12+;/m0./s1
InChIKey:
YESLUVIFWFRPII-HNXNNCCBSA-N

Cite this record

CBID:134328 http://www.chembase.cn/molecule-134328.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-phenoxyoxane-2-carboxylic acid; cyclohexanamine
IUPAC Traditional name
(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-phenoxyoxane-2-carboxylic acid; cyclohexylamine
Synonyms
Phenyl α-L-iduronide cyclohexylammonium salt
CAS Number
39031-70-4
MDL Number
MFCD00083482
PubChem SID
162228605
PubChem CID
71308790

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
P9054 external link Add to cart Please log in.
Data Source Data ID
PubChem 71308790 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.3626032  H Acceptors
H Donor LogD (pH = 5.5) -2.4014032 
LogD (pH = 7.4) -3.690188  Log P -0.27811307 
Molar Refractivity 60.0507 cm3 Polarizability 24.593225 Å3
Polar Surface Area 116.45 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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