Basic information
- CAS
63-29-6- Standard SMILES
O=C1O[C@@H]2[C@@H](O)[C@H](O)O[C@@H]2C1O- InChIKey
OGLCQHRZUSEXNB-UAPNVWQMSA-N- Molecular formula
- C6H8O6
- Average molar mass
- 176.12 g/mol
- Monoisotopic mass
- 176.03208797
Names & identifiers
- Preferred name
- (2R,3R,3aR,6aR)-2,3,6-trihydroxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
- IUPAC
- (2R,3R,3aR,6aR)-2,3,6-trihydroxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
- English name
- (1S,2R,3R,5S)-2,3,6-trihydroxy-4,8-dioxabicyclo[3.3.0]octan-7-one
- Molecular formula
- C6H8O6
- Molecular weight
- 176.12
Names & synonyms
(2R,3R,3aR,6aR)-2,3,6-trihydroxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-oneGlucofuranuronic acid, gamma-lactone, D-SCHEMBL71618CHEMBL2107425OGLCQHRZUSEXNB-UAPNVWQMSA-ND-Glucofuranuronic acid gama-lactone(3aR,5R,6R,6aR)-3,5,6-Trihydroxytetrahydrofuro[3,2-b]furan-2(3H)-oneD-Glucuronolactone-63-29-6D-Glucofuranuronic acid, gamma-lactone(1S,2R,3R,5S)-2,3,6-trihydroxy-4,8-dioxabicyclo[3.3.0]octan-7-one(3R,3aR,6S,6aR)-2,3,6-trihydroxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
Database identifiers
- CAS
63-29-6- PubChem CID
- 6130
- DTXSID
DTXSID501018940- ChEMBL
CHEMBL2107425
Properties
Computed structural properties
- XLogP
- -2.1
- Topological polar surface area
- 96.2 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 0
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 216
Physicochemical properties
- Boiling point
- 488.924 · 488.924±45.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.904 · 1.904±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 11.86 · 11.860±0.60(predicted)
- FDA UNII
- 4 Y3016M9 · XE4Y3016M9
Chemistry & industry
Suppliers5 total
湖南韵邦生物科技股份有限公司0731-88532326 13319508186 · [email protected]
杭州璟皓生物科技有限公司（原河南辛迪加生物）17513242016 · [email protected]
Watson Biotechnology Co.,Ltd+86-18186686046 · [email protected]
上海一飞生物科技有限公司021-65675885 18964387627 · [email protected]
TLC梯尔希（南京）药物研发有限公司18012923235 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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