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32449-92-6 molecular structure
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(3R,3aR,5R,6R,6aR)-3,5,6-trihydroxy-hexahydrofuro[3,2-b]furan-2-one

ChemBase ID: 295372
Molecular Formular: C6H8O6
Molecular Mass: 176.12412
Monoisotopic Mass: 176.03208798
SMILES and InChIs

SMILES:
[C@H]1([C@@H]2[C@@H]([C@H](C(=O)O2)O)O[C@H]1O)O
Canonical SMILES:
O[C@H]1[C@H](O)O[C@H]2[C@@H]1OC(=O)[C@@H]2O
InChI:
InChI=1S/C6H8O6/c7-1-3-4(12-5(1)9)2(8)6(10)11-3/h1-5,7-9H/t1-,2-,3-,4-,5-/m1/s1
InChIKey:
OGLCQHRZUSEXNB-WHDMSYDLSA-N

Cite this record

CBID:295372 http://www.chembase.cn/molecule-295372.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3R,3aR,5R,6R,6aR)-3,5,6-trihydroxy-hexahydrofuro[3,2-b]furan-2-one
IUPAC Traditional name
(3R,3aR,5R,6R,6aR)-3,5,6-trihydroxy-tetrahydro-3H-furo[3,2-b]furan-2-one
Synonyms
D-Glucurono-6,3-lactone
D-葡糖醛酸-γ-内酯
CAS Number
32449-92-6
EC Number
251-053-3
MDL Number
MFCD00135622
Beilstein Number
83595
Merck Index
144467
PubChem SID
180680903
PubChem CID
2724333

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 2724333 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.14436  H Acceptors
H Donor LogD (pH = 5.5) -1.9477946 
LogD (pH = 7.4) -1.9478717  Log P -1.9477936 
Molar Refractivity 32.2986 cm3 Polarizability 14.018171 Å3
Polar Surface Area 96.22 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
174°C dec. expand Show data source
Optical Rotation
+19 (c=8 in water) expand Show data source
RTECS
LZ8930000 expand Show data source
TSCA Listed
expand Show data source
Purity
99% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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