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22404-04-2 molecular structure
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(3R,4S,5S)-3,4-dihydroxy-5-[(1S,2R)-1,2,3-trihydroxypropyl]oxolan-2-one

ChemBase ID: 137628
Molecular Formular: C7H12O7
Molecular Mass: 208.16598
Monoisotopic Mass: 208.05830272
SMILES and InChIs

SMILES:
C([C@H]([C@@H]([C@H]1[C@H]([C@H](C(=O)O1)O)O)O)O)O
Canonical SMILES:
OC[C@H]([C@@H]([C@@H]1OC(=O)[C@@H]([C@@H]1O)O)O)O
InChI:
InChI=1S/C7H12O7/c8-1-2(9)3(10)6-4(11)5(12)7(13)14-6/h2-6,8-12H,1H2/t2-,3+,4+,5-,6+/m1/s1
InChIKey:
VIVCRCODGMFTFY-PHYPRBDBSA-N

Cite this record

CBID:137628 http://www.chembase.cn/molecule-137628.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3R,4S,5S)-3,4-dihydroxy-5-[(1S,2R)-1,2,3-trihydroxypropyl]oxolan-2-one
IUPAC Traditional name
(3R,4S,5S)-3,4-dihydroxy-5-[(1S,2R)-1,2,3-trihydroxypropyl]oxolan-2-one
Synonyms
D-Glycero-L-manno-Heptonic γ-lactone
D-甘油-L-甘露庚糖酸γ-内酯
CAS Number
22404-04-2
EC Number
244-960-0
MDL Number
MFCD00064330
PubChem SID
162231890
PubChem CID
89696

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
206660 external link Add to cart Please log in.
Data Source Data ID
PubChem 89696 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 11.607878  H Acceptors
H Donor LogD (pH = 5.5) -3.3756084 
LogD (pH = 7.4) -3.375635  Log P -3.3756082 
Molar Refractivity 40.7413 cm3 Polarizability 17.148533 Å3
Polar Surface Area 127.45 Å2

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302 expand Show data source
Empirical Formula (Hill Notation)
C7H12O7 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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