(3S,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one

HCID 92092
NotesReactions
Substructure searchFind similar structures

Basic information

CAS
17598-81-1
Standard SMILES
O=C(CO)[C@@H](O)[C@@H](O)[C@H](O)CO
InChIKey
BJHIKXHVCXFQLS-PQLUHFTBSA-N
Molecular formula
C6H12O6
Average molar mass
180.16 g/mol
Monoisotopic mass
180.0633881

Names & identifiers

Preferred name
(3S,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one
IUPAC
(3S,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one
English name
tagatose
Molecular formula
C6H12O6
Molecular weight
180.16

Names & synonyms

(3S,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-oneRefChem:934847GlyTouCan:G98468VSG98468VS17598-81-1lyxo-2-HexuloseD-(-)-Tagatoseketo-D-tagatoseDL-TagatoseTagatose [NF]MFCD00134449Tagatose (NF)
Show more names
REl-(3S,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-oneTagatose, D- (8CI)EINECS 201-772-3UNII-T7A20Y888YD-Tagatose (Standard)D-TAGATOSE [MI]D-TAGATOSE [FCC]TAGATOSE [MART.]

Database identifiers

CAS
17598-81-1、87-81-0
PubChem CID
92092
ChEBI
CHEBI:47693
UNII
T7A20Y888Y
Nikkaji
J9.874D

Properties

Computed structural properties

XLogP
-3.2
Topological polar surface area
118 Ų
Hydrogen bond donors
5
Hydrogen bond acceptors
6
Rotatable bonds
5
Heavy atoms
12

Physicochemical properties

Melting point
119 · 119-121 °C
Boiling point
272.96 °C · 272.96°C (rough estimate)
Density
1.389 · 1.3890 (rough estimate)
refractive index
1.663 · 1.6630 (estimate)
pka
11.86 · 11.86±0.20(Predicted)
Water Solubility
375.5 g/L · 375.5g/L(22 ºC)

Chemistry & industry

Suppliers6 total

陕西帕尼尔生物科技有限公司029-84385017; +8613259417953 · [email protected]
北京秦岭医药科技有限公司010-61241352 18901327973 · [email protected]
陕西帕尼尔生物科技有限公司029-029-86629612 18202932191 · [email protected]
TargetMol中国（陶术生物）4008200310 15002144251 · [email protected]
上海一飞生物科技有限公司021-65675885 18964387627 · [email protected]

Additional notes

DefinitionChEBI: Keto-D-tagatose is the straight-chain keto form of D-tagatose. It is an enantiomer of a keto-L-tagatose.

Related reactions

17 records
New reaction record

Compound notes

Loading…