[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl acetate

C8H14O7 — CID 5459944

IUPAC[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C8H14O7/c1-3(9)14-2-4-5(10)6(11)7(12)8(13)15-4/h4-8,10-13H,2H2,1H3/t4-,5-,6+,7-,8?/m1/s1
InChIKeyILLOJQCWUBEHBA-KEWYIRBNSA-N
MW222.19 g/mol
LogP-2.65
Rot. Bonds2

About [(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl acetate

[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl acetate (PubChem CID 5459944) has the molecular formula C8H14O7 and a molecular weight of 222.19 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl acetate
PubChem CID5459944
Molecular FormulaC8H14O7
Molecular Weight222.19 g/mol
Exact Mass222.07
IUPAC Name[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C8H14O7/c1-3(9)14-2-4-5(10)6(11)7(12)8(13)15-4/h4-8,10-13H,2H2,1H3/t4-,5-,6+,7-,8?/m1/s1
InChIKeyILLOJQCWUBEHBA-KEWYIRBNSA-N
XLogP-2.65
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.19
LogP ≤ 5-2.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

D-Glucose
CID 5793
D-Galactose
CID 6036
Hexose
CID 206
Beta-D-Glucose
CID 64689
L-Fucose
CID 17106
beta-D-Galactopyranose
CID 439353
L-Rhamnose
CID 25310
Alpha-D-Glucose
CID 79025
methyl alpha-D-glucopyranoside
CID 64947
D-Mannose
CID 18950
alpha-D-Galactopyranose
CID 439357
Methyl alpha-D-mannopyranoside
CID 101798

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl acetate (CID 5459944) is [(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl acetate is CC(=O)OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl acetate?
The InChIKey is ILLOJQCWUBEHBA-KEWYIRBNSA-N. The full InChI is InChI=1S/C8H14O7/c1-3(9)14-2-4-5(10)6(11)7(12)8(13)15-4/h4-8,10-13H,2H2,1H3/t4-,5-,6+,7-,8?/m1/s1.
What are the key properties of [(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl acetate?
[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl acetate has a molecular weight of 222.19 g/mol, XLogP of -2.65, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 5459944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).