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469-90-9 molecular structure
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(1R,2S,3R,4S,5R)-5-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol hydrate

ChemBase ID: 134332
Molecular Formular: C7H14O7
Molecular Mass: 210.18186
Monoisotopic Mass: 210.07395279
SMILES and InChIs

SMILES:
C1[C@@H]2[C@@H]([C@H]([C@@H]([C@](O1)(O2)CO)O)O)O.O
Canonical SMILES:
OC[C@@]12OC[C@@H](O1)[C@@H]([C@H]([C@@H]2O)O)O.O
InChI:
InChI=1S/C7H12O6.H2O/c8-2-7-6(11)5(10)4(9)3(13-7)1-12-7;/h3-6,8-11H,1-2H2;1H2/t3-,4-,5-,6+,7-;/m1./s1
InChIKey:
TXADMKCMMLBFTL-CQJQEINESA-N

Cite this record

CBID:134332 http://www.chembase.cn/molecule-134332.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,2S,3R,4S,5R)-5-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol hydrate
IUPAC Traditional name
sedoheptulosan hydrate
Synonyms
2,7-Anhydro-β-D-altro-heptulopyranose
Sedoheptulosan
Sedoheptulose anhydride monohydrate
CAS Number
469-90-9
EC Number
207-424-7
MDL Number
MFCD00150523
PubChem SID
24899556
162228609
PubChem CID
16219957

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
S3375 external link Add to cart Please log in.
Data Source Data ID
PubChem 16219957 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.046997  H Acceptors
H Donor LogD (pH = 5.5) -2.226631 
LogD (pH = 7.4) -2.2266405  Log P -2.2266307 
Molar Refractivity 38.8132 cm3 Polarizability 16.329601 Å3
Polar Surface Area 99.38 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product 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
Biological Source
from Sedum spectabile expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - S3375 external link
Preparation Note
Prepared by a modified procedure of LaForge, F.B. and Hudson, C.S., J. Biol. Chem., 30, 61 (1917).

REFERENCES

REFERENCES

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PATENTS

PATENTS

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