2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanethial

C8H14O6S — CID 54766672

IUPAC2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanethial
SMILESOC[C@H]1O[C@H](OCC=S)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C8H14O6S/c9-3-4-5(10)6(11)7(12)8(14-4)13-1-2-15/h2,4-12H,1,3H2/t4-,5-,6+,7-,8+/m1/s1
InChIKeyBFGBBMZFOHBRIQ-CBQIKETKSA-N
MW238.26 g/mol
LogP-2.20
Rot. Bonds4

About 2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanethial

2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanethial (PubChem CID 54766672) has the molecular formula C8H14O6S and a molecular weight of 238.26 g/mol. Its IUPAC name is 2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanethial.

Molecular Properties

Compound Name2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanethial
PubChem CID54766672
Molecular FormulaC8H14O6S
Molecular Weight238.26 g/mol
Exact Mass238.05
IUPAC Name2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanethial
SMILESOC[C@H]1O[C@H](OCC=S)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C8H14O6S/c9-3-4-5(10)6(11)7(12)8(14-4)13-1-2-15/h2,4-12H,1,3H2/t4-,5-,6+,7-,8+/m1/s1
InChIKeyBFGBBMZFOHBRIQ-CBQIKETKSA-N
XLogP-2.20
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.26
LogP ≤ 5-2.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanethial?
The IUPAC name of 2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanethial (CID 54766672) is 2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanethial.
What is the SMILES notation for 2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanethial?
The canonical SMILES for 2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanethial is OC[C@H]1O[C@H](OCC=S)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of 2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanethial?
The InChIKey is BFGBBMZFOHBRIQ-CBQIKETKSA-N. The full InChI is InChI=1S/C8H14O6S/c9-3-4-5(10)6(11)7(12)8(14-4)13-1-2-15/h2,4-12H,1,3H2/t4-,5-,6+,7-,8+/m1/s1.
What are the key properties of 2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanethial?
2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanethial has a molecular weight of 238.26 g/mol, XLogP of -2.20, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanethial is sourced from PubChem (CID 54766672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).